4-(Boc-amino)-1-methyl-1H-pyrrole-2-carboxylic Acid

C₁₁H₁₆N₂O₄CAS 77716-11-1240.26 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₁H₁₆N₂O₄
Molar mass: 240.26 g/mol
Exact mass: 240.1110 Da
logP: 2.07Crippen estimate
Polar surface area: 80.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% 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

77716-11-1

SMILES

CC(C)(C)OC(=O)NC1=CN(C(=C1)C(=O)O)C

InChIKey

GOLAEMFBWAIGRX-UHFFFAOYSA-N

InChI

InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h5-6H,1-4H3,(H,12,16)(H,14,15)

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Names and synonyms

1 names

4-tert-Butoxycarbonylamino-1-methyl-1H-pyrrole-2-carboxylic acid

Work with 4-(Boc-amino)-1-methyl-1H-pyrrole-2-carboxylic Acid

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

Similar compounds

Boc-4-abz-oh66493-39-857 % similar Boc-3-aminobenzoic acid111331-82-955 % similar Boc-2-abz-oh68790-38-548 % similar (4-Hydroxyphenyl)carbamic acid tert-butyl ester54840-15-247 % similar t-Butyl carbanilate3422-01-347 % similar 2-N-Boc-amino-thiazole-5-carboxylic acid302964-02-945 % similar 4-(Boc-amino)pyridine98400-69-245 % similar (4-Boc-aminophenyl)boronic acid380430-49-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,6-Bis(2-hydroxyethyl)-2-pyrazinepropanoic acid96681-85-5

Elsewhere

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