2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid

C14H19ClN2O3 — CID 79806260

IUPAC2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(Cl)cn1C1CC1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,13(19)20)16-12(18)11-7-9(15)8-17(11)10-5-6-10/h7-8,10H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOPNCKRXEZXPBOZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.85
Rot. Bonds6

About 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid

2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid (PubChem CID 79806260) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid
PubChem CID79806260
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(Cl)cn1C1CC1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,13(19)20)16-12(18)11-7-9(15)8-17(11)10-5-6-10/h7-8,10H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOPNCKRXEZXPBOZ-UHFFFAOYSA-N
XLogP2.85
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-cyclopropyl-N-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2-carboxamide
CID 64558356
4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640281
4-chloro-1-cyclopropyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pyrrole-2-carboxamide
CID 79252428
4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81065103
4-amino-1-cyclopropyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2-carboxamide
CID 107864320
4-chloro-1-cyclopropyl-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]pyrrole-2-carboxamide
CID 106143139
4-chloro-1-cyclopropyl-N-[(3S)-pyrrolidin-3-yl]pyrrole-2-carboxamide
CID 79688095
4-chloro-1-cyclopropyl-N-[3-(cyclopropylamino)propyl]pyrrole-2-carboxamide
CID 43640351
4-chloro-1-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]pyrrole-2-carboxamide
CID 65114132
N-[(4-bromophenyl)methyl]-4-chloro-1-cyclopropylpyrrole-2-carboxamide
CID 61401000
4-chloro-1-cyclopropyl-N-[4-(2-hydroxyethyl)phenyl]pyrrole-2-carboxamide
CID 61222329
3-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 63261795

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid (CID 79806260) is 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1cc(Cl)cn1C1CC1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid?
The InChIKey is OPNCKRXEZXPBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-14(4-2,13(19)20)16-12(18)11-7-9(15)8-17(11)10-5-6-10/h7-8,10H,3-6H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid?
2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).