(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid

C15H19NO4 — CID 670915

IUPAC(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
SMILESO=C(CC(C(=O)O)[C@H]1CCCO1)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)/t12?,13-/m1/s1
InChIKeyQHAHXMVJTKMDFO-ZGTCLIOFSA-N
MW277.32 g/mol
LogP1.57
Rot. Bonds6

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

(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid (PubChem CID 670915) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
PubChem CID670915
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
SMILESO=C(CC(C(=O)O)[C@H]1CCCO1)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)/t12?,13-/m1/s1
InChIKeyQHAHXMVJTKMDFO-ZGTCLIOFSA-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

(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392115
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 7283075
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
4-(cyclohexylamino)-4-oxo-2-(oxolan-2-yl)butanoic acid
CID 3128933
(2R)-4-(cyclohexylamino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 769844
benzyl N-[2-(benzylamino)-2-oxo-1-(oxolan-2-yl)ethyl]carbamate
CID 142383171
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
N-benzyl-2-(oxan-2-ylmethylamino)acetamide
CID 60971571
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-phenylpropanamide
CID 7346632

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
The IUPAC name of (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid (CID 670915) is (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid.
What is the SMILES notation for (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
The canonical SMILES for (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid is O=C(CC(C(=O)O)[C@H]1CCCO1)NCc1ccccc1.
What is the InChIKey of (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
The InChIKey is QHAHXMVJTKMDFO-ZGTCLIOFSA-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)/t12?,13-/m1/s1.
What are the key properties of (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid?
(2R)-4-(benzylamino)-4-oxo-2-[(2R)-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 (2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid is sourced from PubChem (CID 670915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).