3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C19H30N2O3 — CID 6465662

IUPAC3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H30N2O3/c22-18(16-13-6-7-14(12-13)17(16)19(23)24)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h13-17H,1-12H2,(H,23,24)
InChIKeyKRHNZEPQXTXLJB-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.21
Rot. Bonds3

About 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6465662) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6465662
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H30N2O3/c22-18(16-13-6-7-14(12-13)17(16)19(23)24)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h13-17H,1-12H2,(H,23,24)
InChIKeyKRHNZEPQXTXLJB-UHFFFAOYSA-N
XLogP2.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140427
cis-(1S,2R)-2-(4-cyclopentylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 114092241
(1S,2S,3R,4R)-3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 92698847
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100741999
1,4-dicyclopentylpiperazine;oxalic acid
CID 17369822
(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398785
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 6465662) is 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KRHNZEPQXTXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c22-18(16-13-6-7-14(12-13)17(16)19(23)24)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h13-17H,1-12H2,(H,23,24).
What are the key properties of 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6465662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).