(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H21ClN2O4 — CID 98299393

IUPAC(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[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]2O3)CC1
InChIInChI=1S/C19H21ClN2O4/c1-11-2-3-12(20)10-13(11)21-6-8-22(9-7-21)18(23)16-14-4-5-15(26-14)17(16)19(24)25/h2-5,10,14-17H,6-9H2,1H3,(H,24,25)/t14-,15-,16-,17-/m0/s1
InChIKeyOAFVEHMMPYZIOD-QAETUUGQSA-N
MW376.84 g/mol
LogP1.95
Rot. Bonds3

About (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98299393) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98299393
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[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]2O3)CC1
InChIInChI=1S/C19H21ClN2O4/c1-11-2-3-12(20)10-13(11)21-6-8-22(9-7-21)18(23)16-14-4-5-15(26-14)17(16)19(24)25/h2-5,10,14-17H,6-9H2,1H3,(H,24,25)/t14-,15-,16-,17-/m0/s1
InChIKeyOAFVEHMMPYZIOD-QAETUUGQSA-N
XLogP1.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866
(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,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
(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98462193
(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[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]2O3)CC1.
What is the InChIKey of (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OAFVEHMMPYZIOD-QAETUUGQSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-11-2-3-12(20)10-13(11)21-6-8-22(9-7-21)18(23)16-14-4-5-15(26-14)17(16)19(24)25/h2-5,10,14-17H,6-9H2,1H3,(H,24,25)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98299393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).