tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate

C13H20N2O3 — CID 59789472

IUPACtert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC1CCC1)C(=O)C#N
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyGTAPMDXLHXJMIU-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds4

About tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate

tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate (PubChem CID 59789472) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
PubChem CID59789472
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC1CCC1)C(=O)C#N
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyGTAPMDXLHXJMIU-UHFFFAOYSA-N
XLogP2.16
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 94863793
tert-butyl N-[1-(azanylidyne(113C)methyl)-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 57385968
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[1-[(4-cyanooxan-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 22260478
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57312842
tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 127049155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate (CID 59789472) is tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CC1CCC1)C(=O)C#N.
What is the InChIKey of tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate?
The InChIKey is GTAPMDXLHXJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-10H,4-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate?
tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate has a molecular weight of 252.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 59789472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).