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

C18H19ClN2O4 — CID 98472800

IUPAC(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-21(2)17(23)12-6-5-11(8-13(12)19)20-16(22)14-9-3-4-10(7-9)15(14)18(24)25/h3-6,8-10,14-15H,7H2,1-2H3,(H,20,22)(H,24,25)/t9-,10-,14-,15-/m0/s1
InChIKeyUMHUZFLBOPQWFQ-CHPZLBCBSA-N
MW362.81 g/mol
LogP2.50
Rot. Bonds4

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

(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98472800) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98472800
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-21(2)17(23)12-6-5-11(8-13(12)19)20-16(22)14-9-3-4-10(7-9)15(14)18(24)25/h3-6,8-10,14-15H,7H2,1-2H3,(H,20,22)(H,24,25)/t9-,10-,14-,15-/m0/s1
InChIKeyUMHUZFLBOPQWFQ-CHPZLBCBSA-N
XLogP2.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 47704296
3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119151996
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1S,2R,3R,4R)-3-[(4-bromo-3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6554177
(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-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449072
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 119747432

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98472800) is (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C)C(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1Cl.
What is the InChIKey of (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UMHUZFLBOPQWFQ-CHPZLBCBSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-21(2)17(23)12-6-5-11(8-13(12)19)20-16(22)14-9-3-4-10(7-9)15(14)18(24)25/h3-6,8-10,14-15H,7H2,1-2H3,(H,20,22)(H,24,25)/t9-,10-,14-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 362.81 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98472800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).