(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine

C20H22ClNO3 — CID 29233775

IUPAC(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc([C@@H]2CCCN2Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22ClNO3/c1-23-16-6-4-15(5-7-16)18-3-2-8-22(18)13-14-11-17(21)20-19(12-14)24-9-10-25-20/h4-7,11-12,18H,2-3,8-10,13H2,1H3/t18-/m0/s1
InChIKeyUYRMGDZNVADUSK-SFHVURJKSA-N
MW359.85 g/mol
LogP4.46
Rot. Bonds4

About (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine

(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine (PubChem CID 29233775) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine
PubChem CID29233775
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc([C@@H]2CCCN2Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22ClNO3/c1-23-16-6-4-15(5-7-16)18-3-2-8-22(18)13-14-11-17(21)20-19(12-14)24-9-10-25-20/h4-7,11-12,18H,2-3,8-10,13H2,1H3/t18-/m0/s1
InChIKeyUYRMGDZNVADUSK-SFHVURJKSA-N
XLogP4.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-1-methylpyrrole
CID 112801766
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
5-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
CID 124591281
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine?
The IUPAC name of (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine (CID 29233775) is (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine is COc1ccc([C@@H]2CCCN2Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine?
The InChIKey is UYRMGDZNVADUSK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-23-16-6-4-15(5-7-16)18-3-2-8-22(18)13-14-11-17(21)20-19(12-14)24-9-10-25-20/h4-7,11-12,18H,2-3,8-10,13H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine?
(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine has a molecular weight of 359.85 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine is sourced from PubChem (CID 29233775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).