[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

C25H37NO5 — CID 13080789

IUPAC[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCCC(NC1CCCC1)C(=O)c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C25H37NO5/c1-6-20(26-19-9-7-8-10-19)25(29)18-11-12-21(30-23(27)13-16(2)3)22(15-18)31-24(28)14-17(4)5/h11-12,15-17,19-20,26H,6-10,13-14H2,1-5H3
InChIKeyXYRGESIWQNWGBE-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.08
Rot. Bonds11

About [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (PubChem CID 13080789) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
PubChem CID13080789
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCCC(NC1CCCC1)C(=O)c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C25H37NO5/c1-6-20(26-19-9-7-8-10-19)25(29)18-11-12-21(30-23(27)13-16(2)3)22(15-18)31-24(28)14-17(4)5/h11-12,15-17,19-20,26H,6-10,13-14H2,1-5H3
InChIKeyXYRGESIWQNWGBE-UHFFFAOYSA-N
XLogP5.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
1-(3-chlorophenyl)-2-(cyclopropylamino)butan-1-one
CID 46944826
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
1-(3-amino-4-methoxyphenyl)-2-(cyclopentylamino)propan-1-one
CID 82258397
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
2-(cyclopentylamino)butanoic acid
CID 60998249
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728
[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70553079

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The IUPAC name of [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (CID 13080789) is [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The canonical SMILES for [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is CCC(NC1CCCC1)C(=O)c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1.
What is the InChIKey of [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The InChIKey is XYRGESIWQNWGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO5/c1-6-20(26-19-9-7-8-10-19)25(29)18-11-12-21(30-23(27)13-16(2)3)22(15-18)31-24(28)14-17(4)5/h11-12,15-17,19-20,26H,6-10,13-14H2,1-5H3.
What are the key properties of [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate has a molecular weight of 431.57 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is sourced from PubChem (CID 13080789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).