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

C15H19NO4 — CID 3124447

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

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

4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid (PubChem CID 3124447) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid
PubChem CID3124447
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid
SMILESO=C(CC(C(=O)O)C1CCCO1)NCc1ccccc1
InChIInChI=1S/C15H19NO4/c17-14(16-10-11-5-2-1-3-6-11)9-12(15(18)19)13-7-4-8-20-13/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)
InChIKeyQHAHXMVJTKMDFO-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

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CID 2841812
N-Benzyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 561109
3-(N-Benzylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 3728934
4-(Benzylamino)-4-oxo-3-(tetrahydrofuran-2-yl)butanoic acid
CID 659185
N-benzyl-2,2-dimethyl-5-oxotetrahydro-3-furancarboxamide
CID 2886310
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
(2S,3R)-N-benzyl-4-methylene-2-octyl-5-oxo-tetrahydrofuran-3-carboxamide
CID 6482233
2-[Oxo-(2-phenylethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 2887234

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid?
The IUPAC name of 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid (CID 3124447) is 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid.
What is the SMILES notation for 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid?
The canonical SMILES for 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid is O=C(CC(C(=O)O)C1CCCO1)NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid?
The InChIKey is QHAHXMVJTKMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(16-10-11-5-2-1-3-6-11)9-12(15(18)19)13-7-4-8-20-13/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-(benzylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid?
4-(benzylamino)-4-oxo-2-(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-2-(oxolan-2-yl)butanoic acid is sourced from PubChem (CID 3124447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).