(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

C18H20N2O3 — CID 70738871

IUPAC(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3cccnc3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O3/c1-23-15-6-2-5-14(8-15)16-11-20(12-17(16)18(21)22)10-13-4-3-7-19-9-13/h2-9,16-17H,10-12H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyAJTJOAUWRGFRGB-DLBZAZTESA-N
MW312.37 g/mol
LogP2.39
Rot. Bonds5

About (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70738871) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID70738871
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3cccnc3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O3/c1-23-15-6-2-5-14(8-15)16-11-20(12-17(16)18(21)22)10-13-4-3-7-19-9-13/h2-9,16-17H,10-12H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyAJTJOAUWRGFRGB-DLBZAZTESA-N
XLogP2.39
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70720231
(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70786136
(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782718
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176
4-fluoro-N-[[4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864009
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 70738871) is (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3cccnc3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AJTJOAUWRGFRGB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-15-6-2-5-14(8-15)16-11-20(12-17(16)18(21)22)10-13-4-3-7-19-9-13/h2-9,16-17H,10-12H2,1H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70738871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).