(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one

C27H27NO2 — CID 134919073

IUPAC(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H]([C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)OC1=O
InChIInChI=1S/C27H27NO2/c1-21-17-26(30-27(21)29)25(18-22-11-5-2-6-12-22)28(19-23-13-7-3-8-14-23)20-24-15-9-4-10-16-24/h2-16,25-26H,1,17-20H2/t25-,26+/m0/s1
InChIKeyVTPYWYCOWDSIGR-IZZNHLLZSA-N
MW397.52 g/mol
LogP5.17
Rot. Bonds8

About (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one

(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one (PubChem CID 134919073) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one
PubChem CID134919073
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H]([C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)OC1=O
InChIInChI=1S/C27H27NO2/c1-21-17-26(30-27(21)29)25(18-22-11-5-2-6-12-22)28(19-23-13-7-3-8-14-23)20-24-15-9-4-10-16-24/h2-16,25-26H,1,17-20H2/t25-,26+/m0/s1
InChIKeyVTPYWYCOWDSIGR-IZZNHLLZSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[Methyl(2-phenylethyl)amino]methyl]-3,3-diphenyloxolan-2-one
CID 10249509
5-[[Benzyl(methyl)amino]methyl]-3,3-diphenyloxolan-2-one;hydrochloride
CID 45265299
5-[[Benzyl(ethyl)amino]methyl]-3,3-diphenyl-tetrahydrofuran-2-one
CID 488954
methyl 2-[(2S,4R)-1-[(S)-oxolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 57878518
methyl 2-[(2S,4R)-1-[[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90816573
methyl 2-[(2S,4R)-1-[[(2R)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91313596
methyl 2-[(2S,4R)-1-[(S)-[(2R)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 140539511
methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 140539512
(3S,5S)-5-[(1S)-1-(dibenzylamino)-2-methylpropyl]-3-methyloxolan-2-one
CID 10970195
methyl (4R,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
CID 11122855
Prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate
CID 101264645

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one?
The IUPAC name of (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one (CID 134919073) is (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one is C=C1C[C@H]([C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)OC1=O.
What is the InChIKey of (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one?
The InChIKey is VTPYWYCOWDSIGR-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H27NO2/c1-21-17-26(30-27(21)29)25(18-22-11-5-2-6-12-22)28(19-23-13-7-3-8-14-23)20-24-15-9-4-10-16-24/h2-16,25-26H,1,17-20H2/t25-,26+/m0/s1.
What are the key properties of (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one?
(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one has a molecular weight of 397.52 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 134919073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).