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

C11H19N3O3 — CID 11550481

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C11H19N3O3/c1-5-8(9(15)13-7-6-12)14-10(16)17-11(2,3)4/h8H,5,7H2,1-4H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyYWQWKRXOIHRTEL-QMMMGPOBSA-N
MW241.29 g/mol
LogP0.93
Rot. Bonds4

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

tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate (PubChem CID 11550481) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate
PubChem CID11550481
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C11H19N3O3/c1-5-8(9(15)13-7-6-12)14-10(16)17-11(2,3)4/h8H,5,7H2,1-4H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyYWQWKRXOIHRTEL-QMMMGPOBSA-N
XLogP0.93
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.93
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-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate (CID 11550481) is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate?
The InChIKey is YWQWKRXOIHRTEL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-5-8(9(15)13-7-6-12)14-10(16)17-11(2,3)4/h8H,5,7H2,1-4H3,(H,13,15)(H,14,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxobutan-2-yl]carbamate has a molecular weight of 241.29 g/mol, XLogP of 0.93, 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)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11550481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).