(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C21H30N2O4 — CID 70769598

IUPAC(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)CN2[C@H](C)CCC[C@@H]2C)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O4/c1-14-7-6-8-15(2)23(14)13-20(24)22-11-17(18(12-22)21(25)26)16-9-4-5-10-19(16)27-3/h4-5,9-10,14-15,17-18H,6-8,11-13H2,1-3H3,(H,25,26)/t14-,15+,17-,18+/m0/s1
InChIKeyUEWIOCUWMIOLIK-CIRFHOKZSA-N
MW374.48 g/mol
LogP2.58
Rot. Bonds5

About (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70769598) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70769598
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)CN2[C@H](C)CCC[C@@H]2C)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O4/c1-14-7-6-8-15(2)23(14)13-20(24)22-11-17(18(12-22)21(25)26)16-9-4-5-10-19(16)27-3/h4-5,9-10,14-15,17-18H,6-8,11-13H2,1-3H3,(H,25,26)/t14-,15+,17-,18+/m0/s1
InChIKeyUEWIOCUWMIOLIK-CIRFHOKZSA-N
XLogP2.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70738059
1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
CID 22915259
(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70788179
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782204
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70736197
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747262

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70769598) is (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)CN2[C@H](C)CCC[C@@H]2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UEWIOCUWMIOLIK-CIRFHOKZSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14-7-6-8-15(2)23(14)13-20(24)22-11-17(18(12-22)21(25)26)16-9-4-5-10-19(16)27-3/h4-5,9-10,14-15,17-18H,6-8,11-13H2,1-3H3,(H,25,26)/t14-,15+,17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70769598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).