2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

C11H15ClN2O3 — CID 61262853

IUPAC2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-4-14-6-7(12)5-8(14)9(15)13-11(2,3)10(16)17/h5-6H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyLWQIHDCBRAEDRS-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.75
Rot. Bonds4

About 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 61262853) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID61262853
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-4-14-6-7(12)5-8(14)9(15)13-11(2,3)10(16)17/h5-6H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyLWQIHDCBRAEDRS-UHFFFAOYSA-N
XLogP1.75
TPSA71.33 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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-ethyl-N-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2-carboxamide
CID 64557195
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43639447
2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220669
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261690
4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-ethylpyrrole-2-carboxamide
CID 114153098
4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43639423
4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethylpyrrole-2-carboxamide
CID 106143135
N-(3-aminopropyl)-4-chloro-1-ethylpyrrole-2-carboxamide
CID 62267384
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
3-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 81066132
2-chloro-4-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]benzoic acid
CID 61398429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 61262853) is 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is CCn1cc(Cl)cc1C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is LWQIHDCBRAEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-4-14-6-7(12)5-8(14)9(15)13-11(2,3)10(16)17/h5-6H,4H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 61262853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).