tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate

C9H16N2O3 — CID 545704

IUPACtert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C#N
InChIInChI=1S/C9H16N2O3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6-7,12H,1-4H3,(H,11,13)
InChIKeyUQQLQRJZABVGGR-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.78
Rot. Bonds2

About tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate

tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate (PubChem CID 545704) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
PubChem CID545704
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nametert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C#N
InChIInChI=1S/C9H16N2O3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6-7,12H,1-4H3,(H,11,13)
InChIKeyUQQLQRJZABVGGR-UHFFFAOYSA-N
XLogP0.78
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-cyano-1-(methylamino)propan-2-yl]carbamate
CID 102730560
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
CID 102730571
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
CID 87508352
tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
CID 130004276
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
lithium 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162520562
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate (CID 545704) is tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate is CC(NC(=O)OC(C)(C)C)C(O)C#N.
What is the InChIKey of tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate?
The InChIKey is UQQLQRJZABVGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6-7,12H,1-4H3,(H,11,13).
What are the key properties of tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate?
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate has a molecular weight of 200.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 545704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).