tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate

C10H18N2O2 — CID 52908331

IUPACtert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](CC#N)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-8(6-7-11)12(5)9(13)14-10(2,3)4/h8H,6H2,1-5H3/t8-/m0/s1
InChIKeyWMRJUYQOWIETBX-QMMMGPOBSA-N
MW198.27 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate (PubChem CID 52908331) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
PubChem CID52908331
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](CC#N)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-8(6-7-11)12(5)9(13)14-10(2,3)4/h8H,6H2,1-5H3/t8-/m0/s1
InChIKeyWMRJUYQOWIETBX-QMMMGPOBSA-N
XLogP2.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
CID 66338517
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
tert-butyl N-methyl-N-[4-[methyl(propan-2-yl)amino]pentan-2-yl]carbamate
CID 146561682
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
N-(1-cyanopropan-2-yl)-N,3,5,5-tetramethylhexanamide
CID 63224542
N-(1-cyanopropan-2-yl)-3-methoxy-N,3-dimethylbutanamide
CID 103020178
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]carbamate
CID 176798329
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
CID 63225006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate (CID 52908331) is tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate is C[C@@H](CC#N)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate?
The InChIKey is WMRJUYQOWIETBX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(6-7-11)12(5)9(13)14-10(2,3)4/h8H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate has a molecular weight of 198.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 52908331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).