tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate

C14H25NO4 — CID 67493929

IUPACtert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](O)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C14H25NO4/c1-13(2,3)12(18)15-8-7-9(16)10(15)11(17)19-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyOPXGOKZENJYJND-UWVGGRQHSA-N
MW271.36 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate

tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 67493929) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate
PubChem CID67493929
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](O)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C14H25NO4/c1-13(2,3)12(18)15-8-7-9(16)10(15)11(17)19-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyOPXGOKZENJYJND-UWVGGRQHSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
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
tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57194245
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
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,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
(2R,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368053
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
CID 59926752
tert-butyl 2-(2-aminoethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 83487199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate (CID 67493929) is tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](O)CCN1C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is OPXGOKZENJYJND-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)12(18)15-8-7-9(16)10(15)11(17)19-14(4,5)6/h9-10,16H,7-8H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate?
tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67493929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).