tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate

C31H37NO3 — CID 15194993

IUPACtert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C=C/C(CO)(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H37NO3/c1-30(2,3)35-29(34)32-28(21-25-13-7-4-8-14-25)19-20-31(24-33,22-26-15-9-5-10-16-26)23-27-17-11-6-12-18-27/h4-20,28,33H,21-24H2,1-3H3,(H,32,34)/b20-19+
InChIKeyVRXXDZLAUFNJGW-FMQUCBEESA-N
MW471.64 g/mol
LogP6.14
Rot. Bonds10

About tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate

tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate (PubChem CID 15194993) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
PubChem CID15194993
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Nametert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C=C/C(CO)(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H37NO3/c1-30(2,3)35-29(34)32-28(21-25-13-7-4-8-14-25)19-20-31(24-33,22-26-15-9-5-10-16-26)23-27-17-11-6-12-18-27/h4-20,28,33H,21-24H2,1-3H3,(H,32,34)/b20-19+
InChIKeyVRXXDZLAUFNJGW-FMQUCBEESA-N
XLogP6.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 166436682
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate (CID 15194993) is tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate is CC(C)(C)OC(=O)NC(/C=C/C(CO)(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate?
The InChIKey is VRXXDZLAUFNJGW-FMQUCBEESA-N. The full InChI is InChI=1S/C31H37NO3/c1-30(2,3)35-29(34)32-28(21-25-13-7-4-8-14-25)19-20-31(24-33,22-26-15-9-5-10-16-26)23-27-17-11-6-12-18-27/h4-20,28,33H,21-24H2,1-3H3,(H,32,34)/b20-19+.
What are the key properties of tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate?
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 15194993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).