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

C15H14ClNO3 — CID 99782799

IUPAC(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccccc1Cl)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H14ClNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/t8-,9-,12-,13+/m0/s1
InChIKeyDJGGUKSRCGUATP-WTTBSCSTSA-N
MW291.73 g/mol
LogP2.80
Rot. Bonds3

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

(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99782799) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99782799
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccccc1Cl)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H14ClNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/t8-,9-,12-,13+/m0/s1
InChIKeyDJGGUKSRCGUATP-WTTBSCSTSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3S,4R)-3-[(2-benzoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98276172
(1R,2R,3S,4R)-3-[(2-cyanophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681397
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310934
(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51007758
(1R,2S,3R,4S)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900213
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046
(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51008155

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99782799) is (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1ccccc1Cl)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DJGGUKSRCGUATP-WTTBSCSTSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/t8-,9-,12-,13+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99782799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).