tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate

C22H27NO3 — CID 134957076

IUPACtert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C/C=C/COc1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)26-21(24)23-20(18-12-6-4-7-13-18)16-10-11-17-25-19-14-8-5-9-15-19/h4-15,20H,16-17H2,1-3H3,(H,23,24)/b11-10+/t20-/m1/s1
InChIKeyWCKOZKIHLNRTMR-CTDFXDFQSA-N
MW353.46 g/mol
LogP5.28
Rot. Bonds7

About tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate

tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate (PubChem CID 134957076) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate
PubChem CID134957076
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nametert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C/C=C/COc1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)26-21(24)23-20(18-12-6-4-7-13-18)16-10-11-17-25-19-14-8-5-9-15-19/h4-15,20H,16-17H2,1-3H3,(H,23,24)/b11-10+/t20-/m1/s1
InChIKeyWCKOZKIHLNRTMR-CTDFXDFQSA-N
XLogP5.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-(9H-xanthen-9-yl)carbamate
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4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine
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3-{[methyl(3-phenoxypropyl)amino]methyl}phenyl N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate (CID 134957076) is tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate is CC(C)(C)OC(=O)N[C@H](C/C=C/COc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate?
The InChIKey is WCKOZKIHLNRTMR-CTDFXDFQSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)26-21(24)23-20(18-12-6-4-7-13-18)16-10-11-17-25-19-14-8-5-9-15-19/h4-15,20H,16-17H2,1-3H3,(H,23,24)/b11-10+/t20-/m1/s1.
What are the key properties of tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate?
tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R)-5-phenoxy-1-phenylpent-3-enyl]carbamate is sourced from PubChem (CID 134957076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).