ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C15H27NO5 — CID 15342156

IUPACditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)20-12(18)11-10(9-17)7-8-16(11)13(19)21-15(4,5)6/h10-11,17H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKeyFGJJNIODUBADIE-QWRGUYRKSA-N
MW301.38 g/mol
LogP1.95
Rot. Bonds2

About ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 15342156) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID15342156
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nameditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)20-12(18)11-10(9-17)7-8-16(11)13(19)21-15(4,5)6/h10-11,17H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKeyFGJJNIODUBADIE-QWRGUYRKSA-N
XLogP1.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640
(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 45358665
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
(2R,3S)-3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129463329
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 15342156) is ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is FGJJNIODUBADIE-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H27NO5/c1-14(2,3)20-12(18)11-10(9-17)7-8-16(11)13(19)21-15(4,5)6/h10-11,17H,7-9H2,1-6H3/t10-,11-/m0/s1.
What are the key properties of ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 301.38 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15342156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).