4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid

C19H26ClNO5 — CID 67945541

IUPAC4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid
SMILESCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22ClNO.C4H4O4/c1-14(2,18)10-13(17)15(8-3-9-15)11-4-6-12(16)7-5-11;5-3(6)1-2-4(7)8/h4-7,13,18H,3,8-10,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBOWDQYSRAPETNJ-BTJKTKAUSA-N
MW383.87 g/mol
LogP2.96
Rot. Bonds6

About 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid

4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid (PubChem CID 67945541) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid
PubChem CID67945541
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid
SMILESCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22ClNO.C4H4O4/c1-14(2,18)10-13(17)15(8-3-9-15)11-4-6-12(16)7-5-11;5-3(6)1-2-4(7)8/h4-7,13,18H,3,8-10,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBOWDQYSRAPETNJ-BTJKTKAUSA-N
XLogP2.96
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid?
The IUPAC name of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid (CID 67945541) is 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid is CC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid?
The InChIKey is BOWDQYSRAPETNJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H22ClNO.C4H4O4/c1-14(2,18)10-13(17)15(8-3-9-15)11-4-6-12(16)7-5-11;5-3(6)1-2-4(7)8/h4-7,13,18H,3,8-10,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid?
4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid has a molecular weight of 383.87 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67945541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).