2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid

C12H17ClN2O3 — CID 62817871

IUPAC2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(Cl)cn1C)C(C)(C)C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-5-15(12(2,3)11(17)18)10(16)9-6-8(13)7-14(9)4/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyJOMDSRSHNVMFNC-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.00
Rot. Bonds4

About 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid

2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62817871) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62817871
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(Cl)cn1C)C(C)(C)C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-5-15(12(2,3)11(17)18)10(16)9-6-8(13)7-14(9)4/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyJOMDSRSHNVMFNC-UHFFFAOYSA-N
XLogP2.00
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid
CID 55123329
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62818591
2-[ethyl-(5-methylfuran-3-carbonyl)amino]-2-methylpropanoic acid
CID 114818973
2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
N,N-dibenzyl-4-chloro-1-methylpyrrole-2-carboxamide
CID 112803367
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-cyclopentylamino]acetic acid
CID 54926471
4-chloro-N-ethyl-1-methyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 63299472
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrrole-2-carboxamide
CID 43500997
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-methylamino]propanoic acid
CID 62626186
4-chloro-N-ethyl-1-methyl-N-(piperidin-2-ylmethyl)pyrrole-2-carboxamide
CID 106626232
N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 81484909

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid (CID 62817871) is 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1cc(Cl)cn1C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is JOMDSRSHNVMFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-5-15(12(2,3)11(17)18)10(16)9-6-8(13)7-14(9)4/h6-7H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid?
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).