(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C18H18ClNO3 — CID 98094328

IUPAC(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C18H18ClNO3/c1-8-13(19)3-2-4-14(8)20-17(21)15-9-5-6-10(12-7-11(9)12)16(15)18(22)23/h2-6,9-12,15-16H,7H2,1H3,(H,20,21)(H,22,23)/t9-,10-,11-,12-,15+,16+/m1/s1
InChIKeyFXRGNCCXRZSTAZ-GRUDOPTHSA-N
MW331.80 g/mol
LogP3.36
Rot. Bonds3

About (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98094328) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98094328
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C18H18ClNO3/c1-8-13(19)3-2-4-14(8)20-17(21)15-9-5-6-10(12-7-11(9)12)16(15)18(22)23/h2-6,9-12,15-16H,7H2,1H3,(H,20,21)(H,22,23)/t9-,10-,11-,12-,15+,16+/m1/s1
InChIKeyFXRGNCCXRZSTAZ-GRUDOPTHSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4R)-3-[(3-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100694137
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98236239
(2R)-N-(3-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98278847
(1S,2S,4R,5S,6R,7R)-7-[(3,4-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124718232
(1S,2S,4R,5S,6R,7R)-7-[(2,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124719474
N-(3-chloro-2-methylphenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124717147
N-(3-chloro-2-methylphenyl)-3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279586
N-(3-chloro-2-methylphenyl)-4-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124771326
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98094328) is (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is Cc1c(Cl)cccc1NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is FXRGNCCXRZSTAZ-GRUDOPTHSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-8-13(19)3-2-4-14(8)20-17(21)15-9-5-6-10(12-7-11(9)12)16(15)18(22)23/h2-6,9-12,15-16H,7H2,1H3,(H,20,21)(H,22,23)/t9-,10-,11-,12-,15+,16+/m1/s1.
What are the key properties of (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98094328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).