tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C11H18N2O3 — CID 171072769

IUPACtert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C#N)CC[C@H]1CO
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-8(6-12)4-5-9(13)7-14/h8-9,14H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyNROXSNCISGVFSD-GKAPJAKFSA-N
MW226.28 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 171072769) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID171072769
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C#N)CC[C@H]1CO
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-8(6-12)4-5-9(13)7-14/h8-9,14H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyNROXSNCISGVFSD-GKAPJAKFSA-N
XLogP1.27
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 131033537
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
CID 165081876
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 11131600
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (4R)-4-(hydroxymethyl)-2-methyl-1,3-oxazolidine-3-carboxylate
CID 150151533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 171072769) is tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(C#N)CC[C@H]1CO.
What is the InChIKey of tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NROXSNCISGVFSD-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-8(6-12)4-5-9(13)7-14/h8-9,14H,4-5,7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171072769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).