tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate

C10H16N2O4 — CID 102474651

IUPACtert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1C#N
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)12-5-7(13)8(14)6(12)4-11/h6-8,13-14H,5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyYLKGJXGSPTUYSJ-FXQIFTODSA-N
MW228.25 g/mol
LogP-0.15
Rot. Bonds

About tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 102474651) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID102474651
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nametert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1C#N
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)12-5-7(13)8(14)6(12)4-11/h6-8,13-14H,5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyYLKGJXGSPTUYSJ-FXQIFTODSA-N
XLogP-0.15
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11151138
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate (CID 102474651) is tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1C#N.
What is the InChIKey of tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is YLKGJXGSPTUYSJ-FXQIFTODSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)12-5-7(13)8(14)6(12)4-11/h6-8,13-14H,5H2,1-3H3/t6-,7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 228.25 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 102474651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).