(S)-3-Methyl piperidine carboxylate hydrochloride

C₇H₁₄ClNO₂CAS 164323-84-6179.64 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₇H₁₄ClNO₂
Molar mass: 179.64 g/mol
Exact mass: 179.0713 Da
logP: 0.58Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

164323-84-6

SMILES

COC(=O)[C@H]1CCCNC1.Cl

InChIKey

BQQZKNAQDKIGGZ-RGMNGODLSA-N

InChI

InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-3-2-4-8-5-6;/h6,8H,2-5H2,1H3;1H/t6-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Methyl (3S)-piperidine-3-carboxylate hydrochloride

Work with (S)-3-Methyl piperidine carboxylate hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methyl (3R)-3-piperidinecarboxylate164323-85-7Free base, enantiomer Methyl piperidine-3-carboxylate50585-89-2Free base, stereo not defined

Similar compounds

Methyl 3-pyrrolidinecarboxylate hcl198959-37-481 % similar (R)-Methyl pyrrolidine-3-carboxylate hydrochloride874964-22-481 % similar Methyl azetidine-3-carboxylate hydrochloride100202-39-969 % similar (R)-Piperidine-3-carboxylic acid ethyl ester hydrochloride37675-19-768 % similar Methyl isonipecotate hydrochloride7462-86-465 % similar (-)-Ethyl nipecotate25137-01-359 % similar (+)-Ethyl nipecotate37675-18-659 % similar Ethyl nipecotate5006-62-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

H-D-Pro-oet hcl131477-20-8 1-Methylpiperidine-3-carboxylic acid hydrochloride19999-64-5 2-Methyl-L-proline methyl ester hydrochloride220060-08-2 1-Methylpiperidine-2-carboxylic acid hydrochloride25271-35-6 trans-4-Amino-cyclohexane carboxylic acid hydrochloride27960-59-4 Stachydrine chloride4136-37-2 1,4-Dioxa-8-azaspiro(4.5)decane hydrochloride42899-11-6 Methyl 1-amino-1-cyclopentanecarboxylate hydrochloride60421-23-0

Elsewhere

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