4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid

C16H19NO4 — CID 124688534

IUPAC4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)C[C@H]2C=CCC2)ccc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-21-14-8-12(6-7-13(14)16(19)20)10-17-15(18)9-11-4-2-3-5-11/h2,4,6-8,11H,3,5,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyASWDAWCOCDOJOA-NSHDSACASA-N
MW289.33 g/mol
LogP2.37
Rot. Bonds6

About 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid

4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 124688534) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID124688534
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)C[C@H]2C=CCC2)ccc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-21-14-8-12(6-7-13(14)16(19)20)10-17-15(18)9-11-4-2-3-5-11/h2,4,6-8,11H,3,5,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyASWDAWCOCDOJOA-NSHDSACASA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 129414926
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
2-cyclopent-2-en-1-yl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 18119482
2-cyclopent-2-en-1-yl-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]acetamide
CID 46551111
2-[(1S)-cyclopent-2-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94028854
2-methoxy-5-[[[2-[(3S)-oxolan-3-yl]acetyl]amino]methyl]benzoic acid
CID 125153443
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
2-cyclopent-2-en-1-yl-N-(2,5-dimethoxyphenyl)acetamide
CID 18196579
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
2-cyclopent-2-en-1-yl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46456745
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid (CID 124688534) is 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid is COc1cc(CNC(=O)C[C@H]2C=CCC2)ccc1C(=O)O.
What is the InChIKey of 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is ASWDAWCOCDOJOA-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-14-8-12(6-7-13(14)16(19)20)10-17-15(18)9-11-4-2-3-5-11/h2,4,6-8,11H,3,5,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid?
4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 124688534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).