5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid

C16H19NO4 — CID 124687981

IUPAC5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)C2[C@H]3CCC[C@H]23)cc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-21-13-6-5-9(7-12(13)16(19)20)8-17-15(18)14-10-3-2-4-11(10)14/h5-7,10-11,14H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyMVMITVFFDDLLMQ-QWRGUYRKSA-N
MW289.33 g/mol
LogP2.06
Rot. Bonds5

About 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid

5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 124687981) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID124687981
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)C2[C@H]3CCC[C@H]23)cc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-21-13-6-5-9(7-12(13)16(19)20)8-17-15(18)14-10-3-2-4-11(10)14/h5-7,10-11,14H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyMVMITVFFDDLLMQ-QWRGUYRKSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]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
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125153610
2-methoxy-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 65339146
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125153572
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
2-methoxy-5-[[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]benzoic acid
CID 124688311
5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688322
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125149392
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid (CID 124687981) is 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)C2[C@H]3CCC[C@H]23)cc1C(=O)O.
What is the InChIKey of 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is MVMITVFFDDLLMQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-13-6-5-9(7-12(13)16(19)20)8-17-15(18)14-10-3-2-4-11(10)14/h5-7,10-11,14H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 124687981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).