1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one

C24H27NO3 — CID 11731595

IUPAC1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C=C
InChIInChI=1S/C24H27NO3/c1-3-11-23(26)25-16-22(27-17-19-12-7-5-8-13-19)24(21(25)4-2)28-18-20-14-9-6-10-15-20/h3-10,12-15,21-22,24H,1-2,11,16-18H2/t21-,22+,24+/m1/s1
InChIKeyBETLQUYXOLTGNA-GPXNEJASSA-N
MW377.48 g/mol
LogP4.13
Rot. Bonds9

About 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one

1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one (PubChem CID 11731595) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
PubChem CID11731595
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C=C
InChIInChI=1S/C24H27NO3/c1-3-11-23(26)25-16-22(27-17-19-12-7-5-8-13-19)24(21(25)4-2)28-18-20-14-9-6-10-15-20/h3-10,12-15,21-22,24H,1-2,11,16-18H2/t21-,22+,24+/m1/s1
InChIKeyBETLQUYXOLTGNA-GPXNEJASSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.13
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

1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
CID 45380156
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 101127168
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
CID 11411021
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one (CID 11731595) is 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one is C=CCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C=C.
What is the InChIKey of 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one?
The InChIKey is BETLQUYXOLTGNA-GPXNEJASSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-11-23(26)25-16-22(27-17-19-12-7-5-8-13-19)24(21(25)4-2)28-18-20-14-9-6-10-15-20/h3-10,12-15,21-22,24H,1-2,11,16-18H2/t21-,22+,24+/m1/s1.
What are the key properties of 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one?
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one has a molecular weight of 377.48 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 11731595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).