[6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate

C20H30ClNO3 — CID 70468577

IUPAC[6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate
SMILESCOCC(=O)OC(C)(C)CCCC(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H30ClNO3/c1-19(2,25-18(23)14-24-3)11-4-6-17(22)20(12-5-13-20)15-7-9-16(21)10-8-15/h7-10,17H,4-6,11-14,22H2,1-3H3
InChIKeyGEOITRXLFBAIMI-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.23
Rot. Bonds9

About [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate

[6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate (PubChem CID 70468577) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate
PubChem CID70468577
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Name[6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate
SMILESCOCC(=O)OC(C)(C)CCCC(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H30ClNO3/c1-19(2,25-18(23)14-24-3)11-4-6-17(22)20(12-5-13-20)15-7-9-16(21)10-8-15/h7-10,17H,4-6,11-14,22H2,1-3H3
InChIKeyGEOITRXLFBAIMI-UHFFFAOYSA-N
XLogP4.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate?
The IUPAC name of [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate (CID 70468577) is [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate.
What is the SMILES notation for [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate?
The canonical SMILES for [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate is COCC(=O)OC(C)(C)CCCC(N)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate?
The InChIKey is GEOITRXLFBAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO3/c1-19(2,25-18(23)14-24-3)11-4-6-17(22)20(12-5-13-20)15-7-9-16(21)10-8-15/h7-10,17H,4-6,11-14,22H2,1-3H3.
What are the key properties of [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate?
[6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate has a molecular weight of 367.92 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-6-[1-(4-chlorophenyl)cyclobutyl]-2-methylhexan-2-yl] 2-methoxyacetate is sourced from PubChem (CID 70468577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).