tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

C12H21N3O5S — CID 87927484

IUPACtert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCC(C#N)NC(=O)C(CS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O5S/c1-8(6-13)14-10(16)9(7-21(5,18)19)15-11(17)20-12(2,3)4/h8-9H,7H2,1-5H3,(H,14,16)(H,15,17)
InChIKeyAXHRNHQYHHZRCL-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.05
Rot. Bonds5

About tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 87927484) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID87927484
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Nametert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCC(C#N)NC(=O)C(CS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O5S/c1-8(6-13)14-10(16)9(7-21(5,18)19)15-11(17)20-12(2,3)4/h8-9H,7H2,1-5H3,(H,14,16)(H,15,17)
InChIKeyAXHRNHQYHHZRCL-UHFFFAOYSA-N
XLogP-0.05
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 89440433
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[3-methyl-1-(1-methylsulfonylpropan-2-ylamino)butan-2-yl]carbamate
CID 103913962
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
3-fluorosulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139806912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (CID 87927484) is tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is CC(C#N)NC(=O)C(CS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is AXHRNHQYHHZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-8(6-13)14-10(16)9(7-21(5,18)19)15-11(17)20-12(2,3)4/h8-9H,7H2,1-5H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 319.38 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87927484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).