tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate

C15H19N3O3 — CID 11659287

IUPACtert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-12(13(19)17-10-9-16)11-7-5-4-6-8-11/h4-8,12H,10H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyWPVXVVULHKNUFP-LBPRGKRZSA-N
MW289.34 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate (PubChem CID 11659287) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
PubChem CID11659287
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nametert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-12(13(19)17-10-9-16)11-7-5-4-6-8-11/h4-8,12H,10H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyWPVXVVULHKNUFP-LBPRGKRZSA-N
XLogP1.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.89
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-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate (CID 11659287) is tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is WPVXVVULHKNUFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-12(13(19)17-10-9-16)11-7-5-4-6-8-11/h4-8,12H,10H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 289.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 11659287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).