tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate

C10H16N2O3 — CID 58748337

IUPACtert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C#N)C1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7-8,13H,5-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyIEGAWSYJCQMVBM-HTQZYQBOSA-N
MW212.25 g/mol
LogP0.74
Rot. Bonds

About tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58748337) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58748337
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C#N)C1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7-8,13H,5-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyIEGAWSYJCQMVBM-HTQZYQBOSA-N
XLogP0.74
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 854055
1-Boc-3-pyrrolidinol
CID 4416939
Tert-butyl 3-cyano-4-hydroxypyrrolidine-1-carboxylate
CID 10798587
tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 6544479
Tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 10584835
tert-butyl (3S,4R)-3-ethynyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939329
tert-butyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 53302312
cis-1-Boc-3-hydroxy-4-aminomethylpyrrolidine
CID 59254357
(3R,4S)-tert-Butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 59556165
rac-tert-butyl (3R,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69830167
tert-butyl (4R)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118868340
Tert-butyl 4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 121207279

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate (CID 58748337) is tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C#N)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IEGAWSYJCQMVBM-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7-8,13H,5-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-cyano-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58748337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).