2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid

C12H16N2O4 — CID 81076810

IUPAC2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1cccn1C1CC1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-7-9(12(16)17)13-11(15)10-3-2-6-14(10)8-4-5-8/h2-3,6,8-9H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyTTYDYHVOEAONGH-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.65
Rot. Bonds6

About 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid

2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid (PubChem CID 81076810) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
PubChem CID81076810
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1cccn1C1CC1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-7-9(12(16)17)13-11(15)10-3-2-6-14(10)8-4-5-8/h2-3,6,8-9H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyTTYDYHVOEAONGH-UHFFFAOYSA-N
XLogP0.65
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-cyclopropylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43639324
3-methoxy-2-[(1-propan-2-ylpyrrole-2-carbonyl)amino]propanoic acid
CID 81076778
methyl 2-[(1-cyclobutylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
CID 114610705
(2S)-4-hydroxy-2-[(1-piperidin-4-ylpyrrole-2-carbonyl)amino]butanoic acid
CID 107824874
1-cyclopropyl-N-ethylpyrrole-2-carboxamide
CID 130688583
1-cyclopropyl-N-methoxypyrrole-2-carboxamide
CID 130688562
(2R)-2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61144073
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
1-cyclopropyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrole-2-carboxamide
CID 107861229
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478782
2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81076617
3-hydroxy-2-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608626

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid (CID 81076810) is 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)c1cccn1C1CC1)C(=O)O.
What is the InChIKey of 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
The InChIKey is TTYDYHVOEAONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-7-9(12(16)17)13-11(15)10-3-2-6-14(10)8-4-5-8/h2-3,6,8-9H,4-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81076810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).