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

C27H29NO3 — CID 24864608

IUPAC(2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
SMILESCC1=N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-21-26(30-18-23-13-7-3-8-14-23)27(31-19-24-15-9-4-10-16-24)25(28-21)20-29-17-22-11-5-2-6-12-22/h2-16,25-27H,17-20H2,1H3/t25-,26+,27+/m0/s1
InChIKeyZPFJGMRPLPUUFB-OYUWMTPXSA-N
MW415.53 g/mol
LogP5.22
Rot. Bonds10

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

(2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 24864608) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
PubChem CID24864608
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
SMILESCC1=N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-21-26(30-18-23-13-7-3-8-14-23)27(31-19-24-15-9-4-10-16-24)25(28-21)20-29-17-22-11-5-2-6-12-22/h2-16,25-27H,17-20H2,1H3/t25-,26+,27+/m0/s1
InChIKeyZPFJGMRPLPUUFB-OYUWMTPXSA-N
XLogP5.22
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 85318993
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
(5R,6R,7S,8S)-6,7,8-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine
CID 10995319

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole (CID 24864608) is (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole is CC1=N[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is ZPFJGMRPLPUUFB-OYUWMTPXSA-N. The full InChI is InChI=1S/C27H29NO3/c1-21-26(30-18-23-13-7-3-8-14-23)27(31-19-24-15-9-4-10-16-24)25(28-21)20-29-17-22-11-5-2-6-12-22/h2-16,25-27H,17-20H2,1H3/t25-,26+,27+/m0/s1.
What are the key properties of (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole?
(2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 415.53 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 24864608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).