ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C14H25NO4 — CID 7577914

IUPACditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyUMCYLERMBHATJC-JTQLQIEISA-N
MW271.36 g/mol
LogP2.73
Rot. Bonds1

About ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7577914) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7577914
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyUMCYLERMBHATJC-JTQLQIEISA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 2756017
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
tert-butyl (2S)-1-cyanopyrrolidine-2-carboxylate
CID 44398742
Pyrrolidine-1,2-dicarboxylic acid 1-isobutyl ester
CID 3127493
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 10868485
(2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 11206950
1-(1,1-Dimethylethyl) 2-methyl 3-oxo-1,2-pyrrolidinedicarboxylate
CID 14729252
1,2-Pyrrolidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-
CID 17750454

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 7577914) is ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is UMCYLERMBHATJC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7577914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).