(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine

C29H31NO2 — CID 45380156

IUPAC(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1/C=C\c1ccccc1
InChIInChI=1S/C29H31NO2/c1-2-20-30-21-28(31-22-25-14-8-4-9-15-25)29(32-23-26-16-10-5-11-17-26)27(30)19-18-24-12-6-3-7-13-24/h2-19,27-29H,1,20-23H2/b19-18-/t27-,28-,29-/m1/s1
InChIKeyGXQXDYKUIAAPTF-PLULOSSESA-N
MW425.57 g/mol
LogP5.74
Rot. Bonds10

About (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine

(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine (PubChem CID 45380156) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
PubChem CID45380156
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1/C=C\c1ccccc1
InChIInChI=1S/C29H31NO2/c1-2-20-30-21-28(31-22-25-14-8-4-9-15-25)29(32-23-26-16-10-5-11-17-26)27(30)19-18-24-12-6-3-7-13-24/h2-19,27-29H,1,20-23H2/b19-18-/t27-,28-,29-/m1/s1
InChIKeyGXQXDYKUIAAPTF-PLULOSSESA-N
XLogP5.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.74
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

[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
[(1R,2S,5R)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxymethylbenzene
CID 11266699
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
CID 11558157
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine?
The IUPAC name of (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine (CID 45380156) is (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine.
What is the SMILES notation for (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine?
The canonical SMILES for (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine is C=CCN1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1/C=C\c1ccccc1.
What is the InChIKey of (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine?
The InChIKey is GXQXDYKUIAAPTF-PLULOSSESA-N. The full InChI is InChI=1S/C29H31NO2/c1-2-20-30-21-28(31-22-25-14-8-4-9-15-25)29(32-23-26-16-10-5-11-17-26)27(30)19-18-24-12-6-3-7-13-24/h2-19,27-29H,1,20-23H2/b19-18-/t27-,28-,29-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine?
(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine has a molecular weight of 425.57 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine is sourced from PubChem (CID 45380156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).