1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate

C12H19NO6 — CID 134831942

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CO)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-11(2,3)19-10(17)13-8(15)5-6-12(13,7-14)9(16)18-4/h14H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyYIQBVPJTPBSPSZ-LBPRGKRZSA-N
MW273.28 g/mol
LogP0.45
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 134831942) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID134831942
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CO)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-11(2,3)19-10(17)13-8(15)5-6-12(13,7-14)9(16)18-4/h14H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyYIQBVPJTPBSPSZ-LBPRGKRZSA-N
XLogP0.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-tert-butoxycarbonyl-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 11299565
1,2-Di-tert-butyl 2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 66982058
1-Tert-butyl 2-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 90329951
1-((Tert-butoxy)carbonyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 122163298
(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 11623850
1-O-tert-butyl 2-O-methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 44603892
1-O-tert-butyl 2-O-methyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 44603893
2-Oxa-5-azaspiro[3.4]octane-5-carboxylic acid, 1,6-dioxo-, 1,1-dimethylethyl ester, (4R)-
CID 11264973
(2R)-1-tert-butoxycarbonyl-2-methyl-5-oxo-pyrrolidine-2-carboxylic acid
CID 25193406
Methyl (2S)-1-tert-Boc-2,4,4-trimethylpyroglutamate
CID 29983443
1-Tert-butoxycarbonyl-2-methyl-5-oxo-pyrrolidine-2-carboxylic acid
CID 44181973
(2S)-1-tert-butoxycarbonyl-2-methyl-5-oxo-pyrrolidine-2-carboxylic acid
CID 51064128

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 134831942) is 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CO)CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YIQBVPJTPBSPSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO6/c1-11(2,3)19-10(17)13-8(15)5-6-12(13,7-14)9(16)18-4/h14H,5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 273.28 g/mol, XLogP of 0.45, 2 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)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134831942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).