tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate

C13H23N3O3 — CID 23648531

IUPACtert-butyl N-[(2S,3R)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@@H](C(=O)NCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-6-9(2)10(11(17)15-8-7-14)16-12(18)19-13(3,4)5/h9-10H,6,8H2,1-5H3,(H,15,17)(H,16,18)/t9-,10+/m1/s1
InChIKeyHNTBSHVGXMFKKB-ZJUUUORDSA-N
MW269.34 g/mol
LogP1.30
Rot. Bonds7

About tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate

tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate (PubChem CID 23648531) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate
PubChem CID23648531
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[(2S,3R)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@@H](C(=O)NCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-6-9(2)10(11(17)15-8-7-14)16-12(18)19-13(3,4)5/h9-10H,6,8H2,1-5H3,(H,15,17)(H,16,18)/t9-,10+/m1/s1
InChIKeyHNTBSHVGXMFKKB-ZJUUUORDSA-N
XLogP1.30
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11492732
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]butyl]carbamate
CID 11514386
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]propyl]carbamate
CID 11550481
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]pentyl]carbamate
CID 11637576
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-cyclopropylethyl]carbamate
CID 11651881
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-cyclohexylethyl]carbamate
CID 11695261
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521
Carbamic acid, [2-[(cyanomethyl)amino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (s)-
CID 15283376
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 58336677
tert-Butyl [(S)-1-(1-cyanocyclopropylcarbamoyl)-3-methylbutyl]carbamate
CID 68971786
tert-butyl (2S)-2-[(cyanomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11514361
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate (CID 23648531) is tert-butyl N-[(2S,3R)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate is CC[C@@H](C)[C@@H](C(=O)NCC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate?
The InChIKey is HNTBSHVGXMFKKB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-6-9(2)10(11(17)15-8-7-14)16-12(18)19-13(3,4)5/h9-10H,6,8H2,1-5H3,(H,15,17)(H,16,18)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate?
tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate is sourced from PubChem (CID 23648531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).