(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H18N2O5 — CID 11889840

IUPAC(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C17H18N2O5/c1-24-12-6-4-9(5-7-12)15(20)18-19-16(21)13-10-2-3-11(8-10)14(13)17(22)23/h2-7,10-11,13-14H,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+,13-,14+/m1/s1
InChIKeyUKUTXWBENUBYSL-WVWOOGAGSA-N
MW330.34 g/mol
LogP0.98
Rot. Bonds4

About (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11889840) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11889840
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C17H18N2O5/c1-24-12-6-4-9(5-7-12)15(20)18-19-16(21)13-10-2-3-11(8-10)14(13)17(22)23/h2-7,10-11,13-14H,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+,13-,14+/m1/s1
InChIKeyUKUTXWBENUBYSL-WVWOOGAGSA-N
XLogP0.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
(1R,2S,3R,4S)-3-[[(4-cyanobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 176915284
(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126388202
(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126382471
(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 26857033
(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 842393
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126390422
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129440376
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11889840) is (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UKUTXWBENUBYSL-WVWOOGAGSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-24-12-6-4-9(5-7-12)15(20)18-19-16(21)13-10-2-3-11(8-10)14(13)17(22)23/h2-7,10-11,13-14H,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11889840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).