cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C18H23ClN2O3 — CID 7308003

IUPACcis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyPRUPQCIQHAZBHA-JKSUJKDBSA-N
MW350.85 g/mol
LogP2.88
Rot. Bonds3

About cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 7308003) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID7308003
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Namecis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyPRUPQCIQHAZBHA-JKSUJKDBSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
[2-(4-chlorophenyl)cyclopropyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 18613656
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(2-aminocyclohexyl)-(4-phenylpiperazin-1-yl)methanone
CID 64818303
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 7308003) is cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is PRUPQCIQHAZBHA-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 350.85 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7308003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).