methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate

C17H28N2O7 — CID 158628247

IUPACmethyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1C.COC(=O)[C@@H]1[C@@H](C(C)(C)O)C(=O)CN1C
InChIInChI=1S/C10H17NO4.C7H11NO3/c1-10(2,14)7-6(12)5-11(3)8(7)9(13)15-4;1-8-4-5(9)3-6(8)7(10)11-2/h7-8,14H,5H2,1-4H3;6H,3-4H2,1-2H3/t7-,8-;6-/m00/s1
InChIKeyHYWDTODTTNWKKU-JMRXQVMLSA-N
MW372.42 g/mol
LogP-1.14
Rot. Bonds3

About methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate

methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate (PubChem CID 158628247) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate
PubChem CID158628247
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Namemethyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1C.COC(=O)[C@@H]1[C@@H](C(C)(C)O)C(=O)CN1C
InChIInChI=1S/C10H17NO4.C7H11NO3/c1-10(2,14)7-6(12)5-11(3)8(7)9(13)15-4;1-8-4-5(9)3-6(8)7(10)11-2/h7-8,14H,5H2,1-4H3;6H,3-4H2,1-2H3/t7-,8-;6-/m00/s1
InChIKeyHYWDTODTTNWKKU-JMRXQVMLSA-N
XLogP-1.14
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate 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

methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
methyl 1-methyl-4-methylidenepyrrolidine-2-carboxylate;hydrochloride
CID 175398230
5-acetyl-1-methylpyrrolidin-3-one;ethane
CID 142036222
methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 146435938
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 131712511
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methyl 2-methyl-5-oxopyrazolidine-3-carboxylate;hydrochloride
CID 154810975
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate (CID 158628247) is methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(=O)CN1C.COC(=O)[C@@H]1[C@@H](C(C)(C)O)C(=O)CN1C.
What is the InChIKey of methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate?
The InChIKey is HYWDTODTTNWKKU-JMRXQVMLSA-N. The full InChI is InChI=1S/C10H17NO4.C7H11NO3/c1-10(2,14)7-6(12)5-11(3)8(7)9(13)15-4;1-8-4-5(9)3-6(8)7(10)11-2/h7-8,14H,5H2,1-4H3;6H,3-4H2,1-2H3/t7-,8-;6-/m00/s1.
What are the key properties of methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate?
methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 158628247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).