tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate

C24H31NO3 — CID 101155768

IUPACtert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
SMILESC=CC[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C24H31NO3/c1-7-11-22(20-12-9-8-10-13-20)25(23(26)28-24(3,4)5)18(2)19-14-16-21(27-6)17-15-19/h7-10,12-18,22H,1,11H2,2-6H3/t18-,22+/m0/s1
InChIKeyBITGFDIVTHBMCQ-PGRDOPGGSA-N
MW381.52 g/mol
LogP6.31
Rot. Bonds7

About tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate

tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate (PubChem CID 101155768) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
PubChem CID101155768
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
SMILESC=CC[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C24H31NO3/c1-7-11-22(20-12-9-8-10-13-20)25(23(26)28-24(3,4)5)18(2)19-14-16-21(27-6)17-15-19/h7-10,12-18,22H,1,11H2,2-6H3/t18-,22+/m0/s1
InChIKeyBITGFDIVTHBMCQ-PGRDOPGGSA-N
XLogP6.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(1R)-1-phenylbut-3-enyl]-N-[(1S)-1-phenylethyl]benzamide
CID 101155758
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
CID 11429643
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate
CID 102342111
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039034
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate (CID 101155768) is tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate is C=CC[C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate?
The InChIKey is BITGFDIVTHBMCQ-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H31NO3/c1-7-11-22(20-12-9-8-10-13-20)25(23(26)28-24(3,4)5)18(2)19-14-16-21(27-6)17-15-19/h7-10,12-18,22H,1,11H2,2-6H3/t18-,22+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate?
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate is sourced from PubChem (CID 101155768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).