ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate

C14H25NO5 — CID 140839785

IUPACditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILES[2H]C1(O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9?,10-/m0/s1/i9D
InChIKeyOXHIVNUWGSCHBD-OLTALFLGSA-N
MW288.36 g/mol
LogP1.70
Rot. Bonds1

About ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 140839785) has the molecular formula C14H25NO5 and a molecular weight of 288.36 g/mol. Its IUPAC name is ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID140839785
Molecular FormulaC14H25NO5
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC Nameditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILES[2H]C1(O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9?,10-/m0/s1/i9D
InChIKeyOXHIVNUWGSCHBD-OLTALFLGSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate
CID 85428396
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884
ditert-butyl 4-(1-methoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 121299759
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 140839785) is ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate is [2H]C1(O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is OXHIVNUWGSCHBD-OLTALFLGSA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9?,10-/m0/s1/i9D.
What are the key properties of ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 288.36 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140839785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).