(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C15H21NO4 — CID 70736731

IUPAC(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOCCN1C[C@@H](C(=O)O)[C@H](c2ccccc2OC)C1
InChIInChI=1S/C15H21NO4/c1-19-8-7-16-9-12(13(10-16)15(17)18)11-5-3-4-6-14(11)20-2/h3-6,12-13H,7-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyIXGBTVVXVMCFNR-QWHCGFSZSA-N
MW279.34 g/mol
LogP1.44
Rot. Bonds6

About (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70736731) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70736731
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOCCN1C[C@@H](C(=O)O)[C@H](c2ccccc2OC)C1
InChIInChI=1S/C15H21NO4/c1-19-8-7-16-9-12(13(10-16)15(17)18)11-5-3-4-6-14(11)20-2/h3-6,12-13H,7-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyIXGBTVVXVMCFNR-QWHCGFSZSA-N
XLogP1.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133134373
(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
(2S,3R)-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51982857
(3R,4S)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164634905
(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70742169
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(3S,4R)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70738059
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70736731) is (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COCCN1C[C@@H](C(=O)O)[C@H](c2ccccc2OC)C1.
What is the InChIKey of (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IXGBTVVXVMCFNR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-8-7-16-9-12(13(10-16)15(17)18)11-5-3-4-6-14(11)20-2/h3-6,12-13H,7-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).