3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid

C17H19NO3 — CID 129435040

IUPAC3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1
InChIInChI=1S/C17H19NO3/c19-16(15-13-10-4-5-11(7-10)14(13)15)18-8-9-2-1-3-12(6-9)17(20)21/h1-3,6,10-11,13-15H,4-5,7-8H2,(H,18,19)(H,20,21)/t10-,11-,13-,14+,15?/m0/s1
InChIKeyAVFYKFNEAPMXAS-UEDRELPZSA-N
MW285.34 g/mol
LogP2.29
Rot. Bonds4

About 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid

3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 129435040) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
PubChem CID129435040
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1
InChIInChI=1S/C17H19NO3/c19-16(15-13-10-4-5-11(7-10)14(13)15)18-8-9-2-1-3-12(6-9)17(20)21/h1-3,6,10-11,13-15H,4-5,7-8H2,(H,18,19)(H,20,21)/t10-,11-,13-,14+,15?/m0/s1
InChIKeyAVFYKFNEAPMXAS-UEDRELPZSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
N-[(4-hydroxyphenyl)methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103801537
3-amino-N-[(3-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119719919
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 99849409
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
CID 166317989
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
N-(furan-2-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 557216
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid (CID 129435040) is 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1.
What is the InChIKey of 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is AVFYKFNEAPMXAS-UEDRELPZSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(15-13-10-4-5-11(7-10)14(13)15)18-8-9-2-1-3-12(6-9)17(20)21/h1-3,6,10-11,13-15H,4-5,7-8H2,(H,18,19)(H,20,21)/t10-,11-,13-,14+,15?/m0/s1.
What are the key properties of 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid?
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 129435040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).