(2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole

C28H31NO3 — CID 134864419

IUPAC(2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
SMILESCCC1=N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H31NO3/c1-2-25-27(31-19-23-14-8-4-9-15-23)28(32-20-24-16-10-5-11-17-24)26(29-25)21-30-18-22-12-6-3-7-13-22/h3-17,26-28H,2,18-21H2,1H3/t26-,27+,28+/m0/s1
InChIKeyGNYGWBSEVLSCBT-UPRLRBBYSA-N
MW429.56 g/mol
LogP5.61
Rot. Bonds11

About (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole

(2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 134864419) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
PubChem CID134864419
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
SMILESCCC1=N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H31NO3/c1-2-25-27(31-19-23-14-8-4-9-15-23)28(32-20-24-16-10-5-11-17-24)26(29-25)21-30-18-22-12-6-3-7-13-22/h3-17,26-28H,2,18-21H2,1H3/t26-,27+,28+/m0/s1
InChIKeyGNYGWBSEVLSCBT-UPRLRBBYSA-N
XLogP5.61
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

(4R,5S,4'R,5'S)-2,2'-Methylenebis(4,5-diphenyl-2-oxazoline)
CID 2818124
[(2R,3S)-2-[(4S,5R)-2-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 56663357
(R,S)-BisPh-mebBox
CID 3701334
(2r,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11350584
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
(4S,5S)-2-[(2S)-3,3-bis(4-methylphenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101717471
(4S,5S)-2-ethyl-4-methoxymethyl-5-phenyl-2-oxazoline
CID 10932944
(2S)-N-(2,3-Dibenzyloxypropylidene)benzylamine
CID 10959323
(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 11208717
(2s,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 46188976
diphenyl-[2-[(4R)-4-propyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
CID 59017656
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole (CID 134864419) is (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole is CCC1=N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is GNYGWBSEVLSCBT-UPRLRBBYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-2-25-27(31-19-23-14-8-4-9-15-23)28(32-20-24-16-10-5-11-17-24)26(29-25)21-30-18-22-12-6-3-7-13-22/h3-17,26-28H,2,18-21H2,1H3/t26-,27+,28+/m0/s1.
What are the key properties of (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
(2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 429.56 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-ethyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 134864419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).