(1-phenylethylamino) 4-oxopentanoate

C13H17NO3 — CID 175030931

IUPAC(1-phenylethylamino) 4-oxopentanoate
SMILESCC(=O)CCC(=O)ONC(C)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)8-9-13(16)17-14-11(2)12-6-4-3-5-7-12/h3-7,11,14H,8-9H2,1-2H3
InChIKeyBJGBJJWCZPRGDR-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.16
Rot. Bonds6

About (1-phenylethylamino) 4-oxopentanoate

(1-phenylethylamino) 4-oxopentanoate (PubChem CID 175030931) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (1-phenylethylamino) 4-oxopentanoate.

Molecular Properties

Compound Name(1-phenylethylamino) 4-oxopentanoate
PubChem CID175030931
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(1-phenylethylamino) 4-oxopentanoate
SMILESCC(=O)CCC(=O)ONC(C)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)8-9-13(16)17-14-11(2)12-6-4-3-5-7-12/h3-7,11,14H,8-9H2,1-2H3
InChIKeyBJGBJJWCZPRGDR-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(1R)-1-phenylethyl]acetohydrazide
CID 134953253
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
3-(1-phenylethylamino)propanoic acid
CID 2826777
1-phenyl-1-silylhexane-2,5-dione
CID 123145677
6-(1-phenylethoxy)hexan-2-one
CID 62030605
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
2-phenoxy-N'-(1-phenylethyl)acetohydrazide
CID 23275370
(1-phenylethylamino)urea
CID 3063444
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890

Frequently Asked Questions

What is the IUPAC name of (1-phenylethylamino) 4-oxopentanoate?
The IUPAC name of (1-phenylethylamino) 4-oxopentanoate (CID 175030931) is (1-phenylethylamino) 4-oxopentanoate.
What is the SMILES notation for (1-phenylethylamino) 4-oxopentanoate?
The canonical SMILES for (1-phenylethylamino) 4-oxopentanoate is CC(=O)CCC(=O)ONC(C)c1ccccc1.
What is the InChIKey of (1-phenylethylamino) 4-oxopentanoate?
The InChIKey is BJGBJJWCZPRGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)8-9-13(16)17-14-11(2)12-6-4-3-5-7-12/h3-7,11,14H,8-9H2,1-2H3.
What are the key properties of (1-phenylethylamino) 4-oxopentanoate?
(1-phenylethylamino) 4-oxopentanoate has a molecular weight of 235.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethylamino) 4-oxopentanoate is sourced from PubChem (CID 175030931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).