tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate

C10H16N2O3 — CID 129031348

IUPACtert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)C1O
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-4-7(6-11)8(12)13/h7-8,13H,4-5H2,1-3H3
InChIKeyIDWRQEMXMLWPPA-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.09
Rot. Bonds

About tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 129031348) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
PubChem CID129031348
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)C1O
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-4-7(6-11)8(12)13/h7-8,13H,4-5H2,1-3H3
InChIKeyIDWRQEMXMLWPPA-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 20828625
(2S)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69352248
(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 142170933
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl (3aR,4R,7aS)-4-cyano-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 130889436
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
CID 102474651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate (CID 129031348) is tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)C1O.
What is the InChIKey of tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IDWRQEMXMLWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-4-7(6-11)8(12)13/h7-8,13H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129031348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).