tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate

C24H29NO4 — CID 102420534

IUPACtert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H](O)C/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25-21(18-11-6-4-7-12-18)17-20(26)15-10-16-22(27)19-13-8-5-9-14-19/h4-14,16,20-21,26H,15,17H2,1-3H3,(H,25,28)/b16-10+/t20-,21-/m0/s1
InChIKeyKQEVEYUYDWVTJK-IMRNQXLRSA-N
MW395.50 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate

tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate (PubChem CID 102420534) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
PubChem CID102420534
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H](O)C/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25-21(18-11-6-4-7-12-18)17-20(26)15-10-16-22(27)19-13-8-5-9-14-19/h4-14,16,20-21,26H,15,17H2,1-3H3,(H,25,28)/b16-10+/t20-,21-/m0/s1
InChIKeyKQEVEYUYDWVTJK-IMRNQXLRSA-N
XLogP4.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-(3-hydroxy-1,6-diphenylhexyl)carbamate
CID 19963746
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate (CID 102420534) is tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[C@@H](O)C/C=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate?
The InChIKey is KQEVEYUYDWVTJK-IMRNQXLRSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25-21(18-11-6-4-7-12-18)17-20(26)15-10-16-22(27)19-13-8-5-9-14-19/h4-14,16,20-21,26H,15,17H2,1-3H3,(H,25,28)/b16-10+/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate?
tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate is sourced from PubChem (CID 102420534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).