(3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide

C20H25N3O3 — CID 110203467

IUPAC(3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CNC[C@H]1COc1cccnc1
InChIInChI=1S/C20H25N3O3/c1-25-19-7-3-2-5-15(19)8-10-23-20(24)18-13-22-11-16(18)14-26-17-6-4-9-21-12-17/h2-7,9,12,16,18,22H,8,10-11,13-14H2,1H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyCGUXQNUCASIQLJ-FUHWJXTLSA-N
MW355.44 g/mol
LogP1.66
Rot. Bonds8

About (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203467) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203467
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CNC[C@H]1COc1cccnc1
InChIInChI=1S/C20H25N3O3/c1-25-19-7-3-2-5-15(19)8-10-23-20(24)18-13-22-11-16(18)14-26-17-6-4-9-21-12-17/h2-7,9,12,16,18,22H,8,10-11,13-14H2,1H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyCGUXQNUCASIQLJ-FUHWJXTLSA-N
XLogP1.66
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide (CID 110203467) is (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1CNC[C@H]1COc1cccnc1.
What is the InChIKey of (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is CGUXQNUCASIQLJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-25-19-7-3-2-5-15(19)8-10-23-20(24)18-13-22-11-16(18)14-26-17-6-4-9-21-12-17/h2-7,9,12,16,18,22H,8,10-11,13-14H2,1H3,(H,23,24)/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).