2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C12H21NO5 — CID 163576880

IUPAC2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1C(=O)OC(C)C(C)C
InChIInChI=1S/C12H21NO5/c1-7(2)8(3)18-12(16)13-6-9(14)5-10(13)11(15)17-4/h7-10,14H,5-6H2,1-4H3/t8?,9?,10-/m0/s1
InChIKeyGEGJJFZSIIEVIP-RTBKNWGFSA-N
MW259.30 g/mol
LogP0.78
Rot. Bonds3

About 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 163576880) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID163576880
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1C(=O)OC(C)C(C)C
InChIInChI=1S/C12H21NO5/c1-7(2)8(3)18-12(16)13-6-9(14)5-10(13)11(15)17-4/h7-10,14H,5-6H2,1-4H3/t8?,9?,10-/m0/s1
InChIKeyGEGJJFZSIIEVIP-RTBKNWGFSA-N
XLogP0.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
methyl 4-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylate
CID 113422292
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
methyl 4-hydroxy-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylate
CID 103310506
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
methyl (2S,4R)-1-(1-cyclopropylpiperidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 136581324
(2R,4R)-1-butan-2-yloxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 150158266
methyl 4-hydroxy-1-(4-methoxybutanoyl)pyrrolidine-2-carboxylate
CID 112632356
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
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
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

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 163576880) is 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(O)CN1C(=O)OC(C)C(C)C.
What is the InChIKey of 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is GEGJJFZSIIEVIP-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7(2)8(3)18-12(16)13-6-9(14)5-10(13)11(15)17-4/h7-10,14H,5-6H2,1-4H3/t8?,9?,10-/m0/s1.
What are the key properties of 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-(3-methylbutan-2-yl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163576880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).