1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol

C32H42Cl2N2O5 — CID 161247840

IUPAC1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
SMILESO=C(N1CCC(O)CC1)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C1(c2ccc(Cl)cc2)CCC1.OC1CCNCC1
InChIInChI=1S/C16H20ClNO2.C11H11ClO2.C5H11NO/c17-13-4-2-12(3-5-13)16(8-1-9-16)15(20)18-10-6-14(19)7-11-18;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;7-5-1-3-6-4-2-5/h2-5,14,19H,1,6-11H2;2-5H,1,6-7H2,(H,13,14);5-7H,1-4H2
InChIKeyVAWGXXYEJKCVCB-UHFFFAOYSA-N
MW605.60 g/mol
LogP5.32
Rot. Bonds4

About 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol

1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol (PubChem CID 161247840) has the molecular formula C32H42Cl2N2O5 and a molecular weight of 605.60 g/mol. Its IUPAC name is 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
PubChem CID161247840
Molecular FormulaC32H42Cl2N2O5
Molecular Weight605.60 g/mol
Exact Mass604.25
IUPAC Name1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
SMILESO=C(N1CCC(O)CC1)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C1(c2ccc(Cl)cc2)CCC1.OC1CCNCC1
InChIInChI=1S/C16H20ClNO2.C11H11ClO2.C5H11NO/c17-13-4-2-12(3-5-13)16(8-1-9-16)15(20)18-10-6-14(19)7-11-18;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;7-5-1-3-6-4-2-5/h2-5,14,19H,1,6-11H2;2-5H,1,6-7H2,(H,13,14);5-7H,1-4H2
InChIKeyVAWGXXYEJKCVCB-UHFFFAOYSA-N
XLogP5.32
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
(1-phenylcyclobutyl)-piperazin-1-ylmethanone
CID 110463899
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[1-(4-chlorophenyl)cyclopropyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997387
[1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78778814
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251424
[1-(4-chlorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636111
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 119409853

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?
The IUPAC name of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol (CID 161247840) is 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol.
What is the SMILES notation for 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?
The canonical SMILES for 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol is O=C(N1CCC(O)CC1)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C1(c2ccc(Cl)cc2)CCC1.OC1CCNCC1.
What is the InChIKey of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?
The InChIKey is VAWGXXYEJKCVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2.C11H11ClO2.C5H11NO/c17-13-4-2-12(3-5-13)16(8-1-9-16)15(20)18-10-6-14(19)7-11-18;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;7-5-1-3-6-4-2-5/h2-5,14,19H,1,6-11H2;2-5H,1,6-7H2,(H,13,14);5-7H,1-4H2.
What are the key properties of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol?
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol has a molecular weight of 605.60 g/mol, XLogP of 5.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol is sourced from PubChem (CID 161247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).