bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate

C34H46Cl2N2O4 — CID 67945601

IUPACbis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate
SMILESCC(C(N)C1(c2ccc(Cl)cc2)CCC1)C(C)(C)OC(=O)C(=O)OC(C)(C)C(C)C(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C34H46Cl2N2O4/c1-21(27(37)33(17-7-18-33)23-9-13-25(35)14-10-23)31(3,4)41-29(39)30(40)42-32(5,6)22(2)28(38)34(19-8-20-34)24-11-15-26(36)16-12-24/h9-16,21-22,27-28H,7-8,17-20,37-38H2,1-6H3
InChIKeyGZQQFHVOIPTSBI-UHFFFAOYSA-N
MW617.66 g/mol
LogP7.11
Rot. Bonds10

About bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate

bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate (PubChem CID 67945601) has the molecular formula C34H46Cl2N2O4 and a molecular weight of 617.66 g/mol. Its IUPAC name is bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate.

Molecular Properties

Compound Namebis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate
PubChem CID67945601
Molecular FormulaC34H46Cl2N2O4
Molecular Weight617.66 g/mol
Exact Mass616.28
IUPAC Namebis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate
SMILESCC(C(N)C1(c2ccc(Cl)cc2)CCC1)C(C)(C)OC(=O)C(=O)OC(C)(C)C(C)C(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C34H46Cl2N2O4/c1-21(27(37)33(17-7-18-33)23-9-13-25(35)14-10-23)31(3,4)41-29(39)30(40)42-32(5,6)22(2)28(38)34(19-8-20-34)24-11-15-26(36)16-12-24/h9-16,21-22,27-28H,7-8,17-20,37-38H2,1-6H3
InChIKeyGZQQFHVOIPTSBI-UHFFFAOYSA-N
XLogP7.11
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-ol;oxalic acid
CID 19823877
bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
CID 67945527
bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945542
[6-Amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate
CID 70468577

Frequently Asked Questions

What is the IUPAC name of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate?
The IUPAC name of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate (CID 67945601) is bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate.
What is the SMILES notation for bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate?
The canonical SMILES for bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate is CC(C(N)C1(c2ccc(Cl)cc2)CCC1)C(C)(C)OC(=O)C(=O)OC(C)(C)C(C)C(N)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate?
The InChIKey is GZQQFHVOIPTSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46Cl2N2O4/c1-21(27(37)33(17-7-18-33)23-9-13-25(35)14-10-23)31(3,4)41-29(39)30(40)42-32(5,6)22(2)28(38)34(19-8-20-34)24-11-15-26(36)16-12-24/h9-16,21-22,27-28H,7-8,17-20,37-38H2,1-6H3.
What are the key properties of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate?
bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate has a molecular weight of 617.66 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate is sourced from PubChem (CID 67945601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).