(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine

C26H27NO4 — CID 56996279

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
SMILESCOc1ccc([C@@H]2C[C@@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-28-22-10-7-19(8-11-22)24-15-21(20-9-12-25-26(16-20)31-18-30-25)17-27(24)13-14-29-23-5-3-2-4-6-23/h2-12,16,21,24H,13-15,17-18H2,1H3/t21-,24+/m1/s1
InChIKeyCKYLIIOAMMMVHB-QPPBQGQZSA-N
MW417.51 g/mol
LogP5.03
Rot. Bonds7

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine (PubChem CID 56996279) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
PubChem CID56996279
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
SMILESCOc1ccc([C@@H]2C[C@@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-28-22-10-7-19(8-11-22)24-15-21(20-9-12-25-26(16-20)31-18-30-25)17-27(24)13-14-29-23-5-3-2-4-6-23/h2-12,16,21,24H,13-15,17-18H2,1H3/t21-,24+/m1/s1
InChIKeyCKYLIIOAMMMVHB-QPPBQGQZSA-N
XLogP5.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
CID 150904680
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
CID 54265816
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
CID 150471869
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41131402
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10744041
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol
CID 102380548
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine (CID 56996279) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine is COc1ccc([C@@H]2C[C@@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine?
The InChIKey is CKYLIIOAMMMVHB-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H27NO4/c1-28-22-10-7-19(8-11-22)24-15-21(20-9-12-25-26(16-20)31-18-30-25)17-27(24)13-14-29-23-5-3-2-4-6-23/h2-12,16,21,24H,13-15,17-18H2,1H3/t21-,24+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine has a molecular weight of 417.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine is sourced from PubChem (CID 56996279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).