Methyl isonipecotate

C₇H₁₃NO₂CAS 2971-79-1143.19 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₇H₁₃NO₂
Molar mass: 143.19 g/mol
Exact mass: 143.0946 Da
logP: 0.16Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage10.9% of notifiers
H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H335 May cause respiratory irritation87% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

2971-79-1

SMILES

COC(=O)C1CCNCC1

InChIKey

RZVWBASHHLFBJF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with Methyl isonipecotate

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 isonipecotate hydrochloride7462-86-4Salt

Similar compounds

Methyl 3-pyrrolidinecarboxylate98548-90-478 % similar Methyl cyclopropanecarboxylate2868-37-371 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-271 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-071 % similar Methyl 3-pyrrolidinecarboxylate hcl198959-37-470 % similar (R)-Methyl pyrrolidine-3-carboxylate hydrochloride874964-22-470 % similar Methyl cyclopentanecarboxylate4630-80-265 % similar Cyclobutanecarboxylic acid methyl ester765-85-565 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-9 Isopropyl β-aminocrotonate14205-46-0 2,2-Diethoxy-1-isocyanoethane15586-32-0 Methyl (3R)-3-piperidinecarboxylate164323-85-7 1,4-Dioxa-8-azaspiro(4.5)decane177-11-7 4-Aminocyclohexanecarboxylic acid1776-53-0 3,3-Diethoxypropiononitrile2032-34-0 N-(2-Hydroxypropyl)methacrylamide21442-01-3

Elsewhere

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