tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate

C18H26N2O2 — CID 139470577

IUPACtert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate
SMILESC/C=C(\N=C(/C)C(C)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-7-16(15-11-9-8-10-12-15)19-13(2)14(3)20-17(21)22-18(4,5)6/h7-12,14H,1-6H3,(H,20,21)/b16-7-,19-13+
InChIKeyAXJRSCHAYZATQF-POIXTCLISA-N
MW302.42 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate

tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate (PubChem CID 139470577) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate
PubChem CID139470577
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate
SMILESC/C=C(\N=C(/C)C(C)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-7-16(15-11-9-8-10-12-15)19-13(2)14(3)20-17(21)22-18(4,5)6/h7-12,14H,1-6H3,(H,20,21)/b16-7-,19-13+
InChIKeyAXJRSCHAYZATQF-POIXTCLISA-N
XLogP4.42
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate (CID 139470577) is tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate is C/C=C(\N=C(/C)C(C)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate?
The InChIKey is AXJRSCHAYZATQF-POIXTCLISA-N. The full InChI is InChI=1S/C18H26N2O2/c1-7-16(15-11-9-8-10-12-15)19-13(2)14(3)20-17(21)22-18(4,5)6/h7-12,14H,1-6H3,(H,20,21)/b16-7-,19-13+.
What are the key properties of tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate?
tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate has a molecular weight of 302.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate is sourced from PubChem (CID 139470577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).