methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate

C12H20N2O5 — CID 101237918

IUPACmethyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)C(=O)N1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O5/c1-7-6-8(10(16)18-5)14(9(7)15)13-11(17)19-12(2,3)4/h7-8H,6H2,1-5H3,(H,13,17)/t7-,8+/m1/s1
InChIKeyYXFKCIHXJCFQEE-SFYZADRCSA-N
MW272.30 g/mol
LogP0.84
Rot. Bonds2

About methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate

methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate (PubChem CID 101237918) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate
PubChem CID101237918
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namemethyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)C(=O)N1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O5/c1-7-6-8(10(16)18-5)14(9(7)15)13-11(17)19-12(2,3)4/h7-8H,6H2,1-5H3,(H,13,17)/t7-,8+/m1/s1
InChIKeyYXFKCIHXJCFQEE-SFYZADRCSA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 163762607
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
methyl (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168981214
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate
CID 138464033
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
methyl (1R,3R,5S,7S,10S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-4-oxa-9-azatricyclo[7.3.0.03,5]dodecane-10-carboxylate
CID 168981725
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate (CID 101237918) is methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C)C(=O)N1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YXFKCIHXJCFQEE-SFYZADRCSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7-6-8(10(16)18-5)14(9(7)15)13-11(17)19-12(2,3)4/h7-8H,6H2,1-5H3,(H,13,17)/t7-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101237918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).