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

C18H18ClNO3 — CID 98269766

IUPAC(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C18H18ClNO3/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(22)23/h2-6,10-13,15-16H,7H2,1H3,(H,20,21)(H,22,23)/t10-,11+,12+,13+,15-,16-/m0/s1
InChIKeyHIJWVZVFRGGYAQ-KIMVHHQLSA-N
MW331.80 g/mol
LogP3.36
Rot. Bonds3

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

(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98269766) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98269766
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C18H18ClNO3/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(22)23/h2-6,10-13,15-16H,7H2,1H3,(H,20,21)(H,22,23)/t10-,11+,12+,13+,15-,16-/m0/s1
InChIKeyHIJWVZVFRGGYAQ-KIMVHHQLSA-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 (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(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
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(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,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
(1S,2S,4S,5R,6S,7S)-7-[(3,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188255
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98236239
7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 3728963
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269795
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98269766) is (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1Cl.
What is the InChIKey of (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is HIJWVZVFRGGYAQ-KIMVHHQLSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(22)23/h2-6,10-13,15-16H,7H2,1H3,(H,20,21)(H,22,23)/t10-,11+,12+,13+,15-,16-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-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 (1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98269766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).