ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate

C14H25NO5 — CID 90943157

IUPACditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)19-11(17)10-9(16)7-8-15(10)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9-,10?/m0/s1
InChIKeyOFVBFMVRUUJRFC-RGURZIINSA-N
MW287.36 g/mol
LogP1.70
Rot. Bonds1

About ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate

ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 90943157) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID90943157
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nameditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)19-11(17)10-9(16)7-8-15(10)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9-,10?/m0/s1
InChIKeyOFVBFMVRUUJRFC-RGURZIINSA-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 ≤ 500287.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate
CID 67493929
tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57194245
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 159074162
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 90135647
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate (CID 90943157) is ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1[C@@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is OFVBFMVRUUJRFC-RGURZIINSA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)19-11(17)10-9(16)7-8-15(10)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9-,10?/m0/s1.
What are the key properties of ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 287.36 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 (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90943157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).