(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate

C16H20NO4- — CID 7093117

IUPAC(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
SMILESCc1ccc(NC(=O)[C@H](CC(=O)[O-])[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)/p-1/t12-,14+/m1/s1
InChIKeyLAZSVNWGHQPGDI-OCCSQVGLSA-M
MW290.34 g/mol
LogP1.18
Rot. Bonds5

About (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate

(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate (PubChem CID 7093117) has the molecular formula C16H20NO4- and a molecular weight of 290.34 g/mol. Its IUPAC name is (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate.

Molecular Properties

Compound Name(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
PubChem CID7093117
Molecular FormulaC16H20NO4-
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
SMILESCc1ccc(NC(=O)[C@H](CC(=O)[O-])[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)/p-1/t12-,14+/m1/s1
InChIKeyLAZSVNWGHQPGDI-OCCSQVGLSA-M
XLogP1.18
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 910807
4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
CID 4226337
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 6937047
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
N-(2,4-dimethylphenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428381
(2S)-2-acetamido-2-cyclopentyl-N-(2,4-dimethylphenyl)acetamide
CID 51562307
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)urea
CID 110706691
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 6941171

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate?
The IUPAC name of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate (CID 7093117) is (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate.
What is the SMILES notation for (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate?
The canonical SMILES for (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate is Cc1ccc(NC(=O)[C@H](CC(=O)[O-])[C@@H]2CCCO2)c(C)c1.
What is the InChIKey of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate?
The InChIKey is LAZSVNWGHQPGDI-OCCSQVGLSA-M. The full InChI is InChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)/p-1/t12-,14+/m1/s1.
What are the key properties of (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate?
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate has a molecular weight of 290.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate is sourced from PubChem (CID 7093117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).