tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate

C10H16N2O3 — CID 45092144

IUPACtert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCC#N
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-8(7-13)5-4-6-11/h7-8H,4-5H2,1-3H3,(H,12,14)/t8-/m0/s1
InChIKeyKTEHTLJFFBFXGJ-QMMMGPOBSA-N
MW212.25 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate (PubChem CID 45092144) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
PubChem CID45092144
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCC#N
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-8(7-13)5-4-6-11/h7-8H,4-5H2,1-3H3,(H,12,14)/t8-/m0/s1
InChIKeyKTEHTLJFFBFXGJ-QMMMGPOBSA-N
XLogP1.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
tert-butyl N-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamate
CID 123979140
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate
CID 123583183
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamic acid
CID 87845937
tert-butyl N-[4-(2-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate (CID 45092144) is tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)CCC#N.
What is the InChIKey of tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate?
The InChIKey is KTEHTLJFFBFXGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-8(7-13)5-4-6-11/h7-8H,4-5H2,1-3H3,(H,12,14)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate has a molecular weight of 212.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 45092144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).