tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate

C10H16N2O3 — CID 178105123

IUPACtert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)CC#N
InChIInChI=1S/C10H16N2O3/c1-7(8(13)5-6-11)12-9(14)15-10(2,3)4/h7H,5H2,1-4H3,(H,12,14)/t7-/m1/s1
InChIKeyBXKHLDYCRDHQML-SSDOTTSWSA-N
MW212.25 g/mol
LogP1.38
Rot. Bonds3

About tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate (PubChem CID 178105123) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
PubChem CID178105123
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)CC#N
InChIInChI=1S/C10H16N2O3/c1-7(8(13)5-6-11)12-9(14)15-10(2,3)4/h7H,5H2,1-4H3,(H,12,14)/t7-/m1/s1
InChIKeyBXKHLDYCRDHQML-SSDOTTSWSA-N
XLogP1.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Related Compounds

tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
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tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
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(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
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tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
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tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate
CID 126816987
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate (CID 178105123) is tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)CC#N.
What is the InChIKey of tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate?
The InChIKey is BXKHLDYCRDHQML-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7(8(13)5-6-11)12-9(14)15-10(2,3)4/h7H,5H2,1-4H3,(H,12,14)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate has a molecular weight of 212.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178105123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).