(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one

C29H31NO2 — CID 10410163

IUPAC(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one
SMILESCC(C)=CC[C@]1(Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H31NO2/c1-23(2)18-19-29(20-24-12-6-3-7-13-24)28(31)32-22-27(26-16-10-5-11-17-26)30(29)21-25-14-8-4-9-15-25/h3-18,27H,19-22H2,1-2H3/t27-,29-/m0/s1
InChIKeyHMNRLLHCMWNWFP-YTMVLYRLSA-N
MW425.57 g/mol
LogP6.12
Rot. Bonds7

About (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one

(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one (PubChem CID 10410163) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one.

Molecular Properties

Compound Name(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one
PubChem CID10410163
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one
SMILESCC(C)=CC[C@]1(Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H31NO2/c1-23(2)18-19-29(20-24-12-6-3-7-13-24)28(31)32-22-27(26-16-10-5-11-17-26)30(29)21-25-14-8-4-9-15-25/h3-18,27H,19-22H2,1-2H3/t27-,29-/m0/s1
InChIKeyHMNRLLHCMWNWFP-YTMVLYRLSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.12
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

5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 102590418
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(3R,4S)-3-benzyl-4-hydroxy-3-prop-2-enyloxolan-2-one
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CID 10761399
(5R)-4-benzyl-5-phenyl-3-propylmorpholin-2-one
CID 102009380
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CID 102040133
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6116601
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220
(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 100932164
1-benzyl-4-phenylazetidin-2-one;ethane
CID 91301101
4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde
CID 23760371

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one?
The IUPAC name of (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one (CID 10410163) is (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one.
What is the SMILES notation for (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one?
The canonical SMILES for (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one is CC(C)=CC[C@]1(Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one?
The InChIKey is HMNRLLHCMWNWFP-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H31NO2/c1-23(2)18-19-29(20-24-12-6-3-7-13-24)28(31)32-22-27(26-16-10-5-11-17-26)30(29)21-25-14-8-4-9-15-25/h3-18,27H,19-22H2,1-2H3/t27-,29-/m0/s1.
What are the key properties of (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one?
(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one has a molecular weight of 425.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one is sourced from PubChem (CID 10410163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).