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

C16H15ClN2O4 — CID 124552257

IUPAC(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O4/c17-11-5-3-8(4-6-11)14(20)18-19-15(21)12-9-1-2-10(7-9)13(12)16(22)23/h1-6,9-10,12-13H,7H2,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,12+,13-/m0/s1
InChIKeyVVOFYOPYLIDASN-DJIHRAIXSA-N
MW334.76 g/mol
LogP1.62
Rot. Bonds3

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

(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124552257) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124552257
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O4/c17-11-5-3-8(4-6-11)14(20)18-19-15(21)12-9-1-2-10(7-9)13(12)16(22)23/h1-6,9-10,12-13H,7H2,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,12+,13-/m0/s1
InChIKeyVVOFYOPYLIDASN-DJIHRAIXSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,4S)-3-[[(4-cyanobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 176915284
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51007728
(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,2R,3S,4R)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688155
(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-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98188982
(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,2S,3S,4S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922549
(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 26857033
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124552257) is (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VVOFYOPYLIDASN-DJIHRAIXSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c17-11-5-3-8(4-6-11)14(20)18-19-15(21)12-9-1-2-10(7-9)13(12)16(22)23/h1-6,9-10,12-13H,7H2,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,12+,13-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 334.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124552257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).