1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate

C15H25NO6 — CID 15092430

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(O)C(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-8(2)11(17)9-7-10(13(19)21-6)16(12(9)18)14(20)22-15(3,4)5/h8-11,17H,7H2,1-6H3/t9?,10-,11?/m0/s1
InChIKeyJNPSWJAQWFDQCQ-YVNMAJEFSA-N
MW315.37 g/mol
LogP1.33
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15092430) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15092430
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(O)C(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-8(2)11(17)9-7-10(13(19)21-6)16(12(9)18)14(20)22-15(3,4)5/h8-11,17H,7H2,1-6H3/t9?,10-,11?/m0/s1
InChIKeyJNPSWJAQWFDQCQ-YVNMAJEFSA-N
XLogP1.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547578
tert-butyl (2S,3S)-3-[(2R,3S)-3-hydroxy-1-methoxy-4,4-dimethyl-1-oxopentan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 44128067
ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 10852821
methyl (S)-N-tert-butoxycarbonyl-4-(1-hydroxy-1-propyl)pyroglutamate
CID 15092429
4-[(1S)-1-hydroxy-2-methylpropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 18645555
4-(1-Hydroxy-2-methylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19831217
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 53965036
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 54136807
(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 66827120
4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67923275
4-(1-Hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67923276
(2R,3S,4R)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69134206

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 15092430) is 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(C(O)C(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is JNPSWJAQWFDQCQ-YVNMAJEFSA-N. The full InChI is InChI=1S/C15H25NO6/c1-8(2)11(17)9-7-10(13(19)21-6)16(12(9)18)14(20)22-15(3,4)5/h8-11,17H,7H2,1-6H3/t9?,10-,11?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15092430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).