1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid

C20H28ClNO5 — CID 67945526

IUPAC1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid
SMILESCCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H24ClNO.C4H4O4/c1-3-15(2,19)11-14(18)16(9-4-10-16)12-5-7-13(17)8-6-12;5-3(6)1-2-4(7)8/h5-8,14,19H,3-4,9-11,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySIYHPPPKGKRGON-BTJKTKAUSA-N
MW397.90 g/mol
LogP3.35
Rot. Bonds7

About 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid

1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid (PubChem CID 67945526) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid
PubChem CID67945526
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Name1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid
SMILESCCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H24ClNO.C4H4O4/c1-3-15(2,19)11-14(18)16(9-4-10-16)12-5-7-13(17)8-6-12;5-3(6)1-2-4(7)8/h5-8,14,19H,3-4,9-11,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySIYHPPPKGKRGON-BTJKTKAUSA-N
XLogP3.35
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.35
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 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid?
The IUPAC name of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid (CID 67945526) is 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid is CCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid?
The InChIKey is SIYHPPPKGKRGON-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H24ClNO.C4H4O4/c1-3-15(2,19)11-14(18)16(9-4-10-16)12-5-7-13(17)8-6-12;5-3(6)1-2-4(7)8/h5-8,14,19H,3-4,9-11,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid?
1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid has a molecular weight of 397.90 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67945526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).