tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C12H21N3O3 — CID 14774521

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C12H21N3O3/c1-8(2)9(10(16)14-7-6-13)15-11(17)18-12(3,4)5/h8-9H,7H2,1-5H3,(H,14,16)(H,15,17)/t9-/m0/s1
InChIKeyOHPJKVGJQUYVFQ-VIFPVBQESA-N
MW255.32 g/mol
LogP1.18
Rot. Bonds4

About tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 14774521) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID14774521
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C12H21N3O3/c1-8(2)9(10(16)14-7-6-13)15-11(17)18-12(3,4)5/h8-9H,7H2,1-5H3,(H,14,16)(H,15,17)/t9-/m0/s1
InChIKeyOHPJKVGJQUYVFQ-VIFPVBQESA-N
XLogP1.18
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.18
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
Carbamic acid, [2-[(cyanomethyl)amino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (s)-
CID 15283376
tert-Butyl [(S)-1-(1-cyanocyclopropylcarbamoyl)-3-methylbutyl]carbamate
CID 68971786
Boc-Ala-NH2
CID 7015295
(S)-2-(Boc-amino)-N-methoxy-N,3-dimethylbutanamide
CID 10083961
tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate
CID 23648531
N-(((2-Methyl-2-propanyl)oxy)carbonyl)-L-alanyl-L-alaninamide
CID 5497045
[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-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 14774521) is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OHPJKVGJQUYVFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)9(10(16)14-7-6-13)15-11(17)18-12(3,4)5/h8-9H,7H2,1-5H3,(H,14,16)(H,15,17)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 14774521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).