2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

C20H24N2O3 — CID 97470207

IUPAC2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](OC)[C@@H]2Cc2cccnc2)cc1
InChIInChI=1S/C20H24N2O3/c1-24-17-7-5-15(6-8-17)13-20(23)22-11-9-19(25-2)18(22)12-16-4-3-10-21-14-16/h3-8,10,14,18-19H,9,11-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyXMUHKTAYYHKCLU-RBUKOAKNSA-N
MW340.42 g/mol
LogP2.49
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 97470207) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID97470207
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](OC)[C@@H]2Cc2cccnc2)cc1
InChIInChI=1S/C20H24N2O3/c1-24-17-7-5-15(6-8-17)13-20(23)22-11-9-19(25-2)18(22)12-16-4-3-10-21-14-16/h3-8,10,14,18-19H,9,11-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyXMUHKTAYYHKCLU-RBUKOAKNSA-N
XLogP2.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (CID 97470207) is 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CC[C@@H](OC)[C@@H]2Cc2cccnc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XMUHKTAYYHKCLU-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-24-17-7-5-15(6-8-17)13-20(23)22-11-9-19(25-2)18(22)12-16-4-3-10-21-14-16/h3-8,10,14,18-19H,9,11-13H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 340.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97470207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).