methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate

C11H15ClN2O3 — CID 43422679

IUPACmethyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Cl)c[nH]1)C(C)C
InChIInChI=1S/C11H15ClN2O3/c1-6(2)9(11(16)17-3)14-10(15)8-4-7(12)5-13-8/h4-6,9,13H,1-3H3,(H,14,15)
InChIKeyLIXZWCUMZWELCI-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.60
Rot. Bonds4

About methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate

methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 43422679) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
PubChem CID43422679
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Namemethyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Cl)c[nH]1)C(C)C
InChIInChI=1S/C11H15ClN2O3/c1-6(2)9(11(16)17-3)14-10(15)8-4-7(12)5-13-8/h4-6,9,13H,1-3H3,(H,14,15)
InChIKeyLIXZWCUMZWELCI-UHFFFAOYSA-N
XLogP1.60
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107
4-chloro-N-(3-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 130921065
N-(2-aminopropyl)-4-chloro-1H-pyrrole-2-carboxamide
CID 63732311
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
methyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-3-methylbutanoate
CID 64525404
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 47119098
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307372
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate (CID 43422679) is methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(Cl)c[nH]1)C(C)C.
What is the InChIKey of methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is LIXZWCUMZWELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-6(2)9(11(16)17-3)14-10(15)8-4-7(12)5-13-8/h4-6,9,13H,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 258.70 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43422679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).