tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate

C13H22N2O3 — CID 94863793

IUPACtert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC1)[C@@H](O)C#N
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-11,16H,4-7H2,1-3H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyLZUUVDRIDDRQHN-QWRGUYRKSA-N
MW254.33 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate (PubChem CID 94863793) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
PubChem CID94863793
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC1)[C@@H](O)C#N
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-11,16H,4-7H2,1-3H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyLZUUVDRIDDRQHN-QWRGUYRKSA-N
XLogP1.95
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.95
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-(azanylidyne(113C)methyl)-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 57385968
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
CID 59789472
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
CID 130004276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate (CID 94863793) is tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCC1)[C@@H](O)C#N.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate?
The InChIKey is LZUUVDRIDDRQHN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-11,16H,4-7H2,1-3H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 94863793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).