4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid

C17H21NO4 — CID 129414926

IUPAC4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)C2[C@@H]3CCCC[C@@H]23)ccc1C(=O)O
InChIInChI=1S/C17H21NO4/c1-22-14-8-10(6-7-13(14)17(20)21)9-18-16(19)15-11-4-2-3-5-12(11)15/h6-8,11-12,15H,2-5,9H2,1H3,(H,18,19)(H,20,21)/t11-,12-/m1/s1
InChIKeyLIAKPICOIQQYBI-VXGBXAGGSA-N
MW303.36 g/mol
LogP2.45
Rot. Bonds5

About 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid

4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 129414926) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID129414926
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)C2[C@@H]3CCCC[C@@H]23)ccc1C(=O)O
InChIInChI=1S/C17H21NO4/c1-22-14-8-10(6-7-13(14)17(20)21)9-18-16(19)15-11-4-2-3-5-12(11)15/h6-8,11-12,15H,2-5,9H2,1H3,(H,18,19)(H,20,21)/t11-,12-/m1/s1
InChIKeyLIAKPICOIQQYBI-VXGBXAGGSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
4-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methoxybenzoic acid
CID 107208684
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
4-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-2-methoxybenzoic acid
CID 124688534
4-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688195
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688125
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
N-[(4-hydroxyphenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 115681918
4-[[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688196

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid (CID 129414926) is 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid is COc1cc(CNC(=O)C2[C@@H]3CCCC[C@@H]23)ccc1C(=O)O.
What is the InChIKey of 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is LIAKPICOIQQYBI-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-14-8-10(6-7-13(14)17(20)21)9-18-16(19)15-11-4-2-3-5-12(11)15/h6-8,11-12,15H,2-5,9H2,1H3,(H,18,19)(H,20,21)/t11-,12-/m1/s1.
What are the key properties of 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid?
4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 129414926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).