(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid

C14H17NO4 — CID 744803

IUPAC(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
SMILESO=C(O)CC(C(=O)Nc1ccccc1)[C@@H]1CCCO1
InChIInChI=1S/C14H17NO4/c16-13(17)9-11(12-7-4-8-19-12)14(18)15-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,18)(H,16,17)/t11?,12-/m0/s1
InChIKeyVXKCCMMPNCNSAQ-KIYNQFGBSA-N
MW263.29 g/mol
LogP1.89
Rot. Bonds5

About (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid

(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid (PubChem CID 744803) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
PubChem CID744803
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
SMILESO=C(O)CC(C(=O)Nc1ccccc1)[C@@H]1CCCO1
InChIInChI=1S/C14H17NO4/c16-13(17)9-11(12-7-4-8-19-12)14(18)15-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,18)(H,16,17)/t11?,12-/m0/s1
InChIKeyVXKCCMMPNCNSAQ-KIYNQFGBSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 910807
3-oxo-2-(oxolan-2-yl)-N,3-diphenylpropanamide
CID 102477862
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 7283075
2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]-N-phenylacetamide
CID 93103707
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 670915
(2R)-2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-N-phenylpropanamide
CID 95767130
N-phenyloxolane-2-carboxamide
CID 3453643
4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
CID 4226337
(2R)-4-(4-chloroanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 7769521
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
CID 7093117

Frequently Asked Questions

What is the IUPAC name of (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
The IUPAC name of (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid (CID 744803) is (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid.
What is the SMILES notation for (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
The canonical SMILES for (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid is O=C(O)CC(C(=O)Nc1ccccc1)[C@@H]1CCCO1.
What is the InChIKey of (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
The InChIKey is VXKCCMMPNCNSAQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)9-11(12-7-4-8-19-12)14(18)15-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,18)(H,16,17)/t11?,12-/m0/s1.
What are the key properties of (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid?
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid is sourced from PubChem (CID 744803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).