tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate

C17H23N3O2 — CID 163894620

IUPACtert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate
SMILES[H]/N=C/C(=C\C1CN1)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(7-12)14(9-18)8-15-11-19-15/h4-9,15,18-19H,10-11H2,1-3H3,(H,20,21)/b14-8+,18-9+
InChIKeyQENOBPDSLOPGGW-HECFVYJASA-N
MW301.39 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate (PubChem CID 163894620) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate
PubChem CID163894620
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate
SMILES[H]/N=C/C(=C\C1CN1)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(7-12)14(9-18)8-15-11-19-15/h4-9,15,18-19H,10-11H2,1-3H3,(H,20,21)/b14-8+,18-9+
InChIKeyQENOBPDSLOPGGW-HECFVYJASA-N
XLogP2.72
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate (CID 163894620) is tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate is [H]/N=C/C(=C\C1CN1)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate?
The InChIKey is QENOBPDSLOPGGW-HECFVYJASA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(7-12)14(9-18)8-15-11-19-15/h4-9,15,18-19H,10-11H2,1-3H3,(H,20,21)/b14-8+,18-9+.
What are the key properties of tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 163894620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).