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

C13H23N3O3 — CID 127049511

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
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-/m0/s1
InChIKeyHNTBSHVGXMFKKB-AXDSSHIGSA-N
MW269.34 g/mol
LogP1.57
Rot. Bonds5

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

tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 127049511) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID127049511
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
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-/m0/s1
InChIKeyHNTBSHVGXMFKKB-AXDSSHIGSA-N
XLogP1.57
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate (CID 127049511) is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate is CCC(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-oxopentan-2-yl]carbamate?
The InChIKey is HNTBSHVGXMFKKB-AXDSSHIGSA-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-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.57, 5 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-oxopentan-2-yl]carbamate is sourced from PubChem (CID 127049511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).