tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate

C15H17ClN4O3 — CID 11450544

IUPACtert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(/N)[C@@]1(C#N)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c1-14(2,3)23-13(21)20-19-12(18)15(8-17)11(22-15)9-4-6-10(16)7-5-9/h4-7,11H,1-3H3,(H2,18,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyGAHCLATUPWLENH-ABAIWWIYSA-N
MW336.78 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate

tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate (PubChem CID 11450544) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
PubChem CID11450544
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Nametert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(/N)[C@@]1(C#N)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c1-14(2,3)23-13(21)20-19-12(18)15(8-17)11(22-15)9-4-6-10(16)7-5-9/h4-7,11H,1-3H3,(H2,18,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyGAHCLATUPWLENH-ABAIWWIYSA-N
XLogP2.47
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate with MolForge

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Related Compounds

methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
CID 177388326
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
tert-butyl N-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 7713725
tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
CID 50998939
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 56604348
tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 57363286
tert-butyl N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]carbamate
CID 9074784
2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
CID 95166670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate (CID 11450544) is tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate is CC(C)(C)OC(=O)N/N=C(/N)[C@@]1(C#N)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
The InChIKey is GAHCLATUPWLENH-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-14(2,3)23-13(21)20-19-12(18)15(8-17)11(22-15)9-4-6-10(16)7-5-9/h4-7,11H,1-3H3,(H2,18,19)(H,20,21)/t11-,15+/m1/s1.
What are the key properties of tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate has a molecular weight of 336.78 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate is sourced from PubChem (CID 11450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).