(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H23ClN2O3 — CID 11921940

IUPAC(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C20H23ClN2O3/c1-12-2-5-15(21)11-16(12)22-6-8-23(9-7-22)19(24)17-13-3-4-14(10-13)18(17)20(25)26/h2-5,11,13-14,17-18H,6-10H2,1H3,(H,25,26)/t13-,14+,17+,18+/m1/s1
InChIKeyRWTKUHLOASKEEP-BODMPHMZSA-N
MW374.87 g/mol
LogP2.82
Rot. Bonds3

About (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11921940) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11921940
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C20H23ClN2O3/c1-12-2-5-15(21)11-16(12)22-6-8-23(9-7-22)19(24)17-13-3-4-14(10-13)18(17)20(25)26/h2-5,11,13-14,17-18H,6-10H2,1H3,(H,25,26)/t13-,14+,17+,18+/m1/s1
InChIKeyRWTKUHLOASKEEP-BODMPHMZSA-N
XLogP2.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299393
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934624
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934625
(1R,2R,3S,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100706183
(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18390497
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557652
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11921940) is (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RWTKUHLOASKEEP-BODMPHMZSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-12-2-5-15(21)11-16(12)22-6-8-23(9-7-22)19(24)17-13-3-4-14(10-13)18(17)20(25)26/h2-5,11,13-14,17-18H,6-10H2,1H3,(H,25,26)/t13-,14+,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 374.87 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11921940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).