(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

C13H17NO4 — CID 56972004

IUPAC(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1OC
InChIInChI=1S/C13H17NO4/c1-17-11-5-3-4-8(12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyHNZCOZZIPXDYED-ZJUUUORDSA-N
MW251.28 g/mol
LogP1.09
Rot. Bonds4

About (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 56972004) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID56972004
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1OC
InChIInChI=1S/C13H17NO4/c1-17-11-5-3-4-8(12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyHNZCOZZIPXDYED-ZJUUUORDSA-N
XLogP1.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 63938447
methyl (3R,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylate
CID 51441231
(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972027
6-(2,3-dimethoxyphenyl)-3-azabicyclo[3.1.0]hexane
CID 83822143
trans-(1R,2R)-2-[2-(2,3-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 166242383
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
N-cyclopropyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42656378
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
CID 70754269
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
CID 4076414
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70755018

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid (CID 56972004) is (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1OC.
What is the InChIKey of (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HNZCOZZIPXDYED-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-5-3-4-8(12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56972004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).