4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid

C15H19NO4 — CID 659185

IUPAC4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid
SMILESO=C(O)CC(C(=O)NCc1ccccc1)C1CCCO1
InChIInChI=1S/C15H19NO4/c17-14(18)9-12(13-7-4-8-20-13)15(19)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)
InChIKeyHDAKFCCLKXJUIJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.57
Rot. Bonds6

About 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid

4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid (PubChem CID 659185) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid
PubChem CID659185
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid
SMILESO=C(O)CC(C(=O)NCc1ccccc1)C1CCCO1
InChIInChI=1S/C15H19NO4/c17-14(18)9-12(13-7-4-8-20-13)15(19)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)
InChIKeyHDAKFCCLKXJUIJ-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 561109
N-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxamide
CID 2886310
2-oxolan-2-yl-3-[N-benzylcarbamoyl]propanoic acid
CID 3124447
1-Benzyl-3-(oxolan-2-yl)pyrrolidine-2,5-dione
CID 3128935
3-({[1-(2,5-Dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3242988
N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 3245648
N-benzyl-3-(oxolan-2-yl)butanamide
CID 2837669
3-[(4-Fluorobenzyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887219
(1R,4S)-2-(phenethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52944503
(1R,4S)-2-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52946973
2-[Oxo-(2-phenylethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 2887234
1-Oxaspiro(4.5)decane-4-carboxamide, 2-oxo-N-(phenylmethyl)-
CID 3077984

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
The IUPAC name of 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid (CID 659185) is 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid.
What is the SMILES notation for 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
The canonical SMILES for 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid is O=C(O)CC(C(=O)NCc1ccccc1)C1CCCO1.
What is the InChIKey of 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
The InChIKey is HDAKFCCLKXJUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(18)9-12(13-7-4-8-20-13)15(19)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18).
What are the key properties of 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-4-oxo-3-(oxolan-2-yl)butanoic acid is sourced from PubChem (CID 659185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).