1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid

C37H53BCl2N2O6 — CID 158254372

IUPAC1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCCC(C(C)O)C1.CC(O)C1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.O=C(O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H24ClNO2.C11H11ClO2.C8H18BNO2/c1-13(21)14-4-2-11-20(12-14)17(22)18(9-3-10-18)15-5-7-16(19)8-6-15;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;1-7(11)8-4-3-5-10(6-8)9(2)12/h5-8,13-14,21H,2-4,9-12H2,1H3;2-5H,1,6-7H2,(H,13,14);7-8,11-12H,3-6H2,1-2H3
InChIKeyGHCDYIAKFNQBBH-UHFFFAOYSA-N
MW703.56 g/mol
LogP6.42
Rot. Bonds7

About 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid

1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid (PubChem CID 158254372) has the molecular formula C37H53BCl2N2O6 and a molecular weight of 703.56 g/mol. Its IUPAC name is 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid
PubChem CID158254372
Molecular FormulaC37H53BCl2N2O6
Molecular Weight703.56 g/mol
Exact Mass702.34
IUPAC Name1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCCC(C(C)O)C1.CC(O)C1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.O=C(O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H24ClNO2.C11H11ClO2.C8H18BNO2/c1-13(21)14-4-2-11-20(12-14)17(22)18(9-3-10-18)15-5-7-16(19)8-6-15;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;1-7(11)8-4-3-5-10(6-8)9(2)12/h5-8,13-14,21H,2-4,9-12H2,1H3;2-5H,1,6-7H2,(H,13,14);7-8,11-12H,3-6H2,1-2H3
InChIKeyGHCDYIAKFNQBBH-UHFFFAOYSA-N
XLogP6.42
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.56
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid (CID 158254372) is 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCCC(C(C)O)C1.CC(O)C1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.O=C(O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid?
The InChIKey is GHCDYIAKFNQBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2.C11H11ClO2.C8H18BNO2/c1-13(21)14-4-2-11-20(12-14)17(22)18(9-3-10-18)15-5-7-16(19)8-6-15;12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11;1-7(11)8-4-3-5-10(6-8)9(2)12/h5-8,13-14,21H,2-4,9-12H2,1H3;2-5H,1,6-7H2,(H,13,14);7-8,11-12H,3-6H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid?
1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 703.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid;[1-(4-chlorophenyl)cyclobutyl]-[3-(1-hydroxyethyl)piperidin-1-yl]methanone;[3-(1-hydroxyethyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 158254372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).