tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate

C13H23N3O3 — CID 11637576

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C13H23N3O3/c1-5-6-7-10(11(17)15-9-8-14)16-12(18)19-13(2,3)4/h10H,5-7,9H2,1-4H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyKXUSXCUMFSXFIW-JTQLQIEISA-N
MW269.34 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 11637576) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
PubChem CID11637576
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C13H23N3O3/c1-5-6-7-10(11(17)15-9-8-14)16-12(18)19-13(2,3)4/h10H,5-7,9H2,1-4H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyKXUSXCUMFSXFIW-JTQLQIEISA-N
XLogP1.71
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.71
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)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate (CID 11637576) is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is KXUSXCUMFSXFIW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-6-7-10(11(17)15-9-8-14)16-12(18)19-13(2,3)4/h10H,5-7,9H2,1-4H3,(H,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.71, 6 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)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11637576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).