(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H28N2O3 — CID 70760117

IUPAC(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN1CCC(N2C[C@@H](C(=O)O)[C@H](c3cccc(OC)c3)C2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-20-9-7-15(8-10-20)21-12-17(18(13-21)19(22)23)14-5-4-6-16(11-14)24-2/h4-6,11,15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
InChIKeyLZBPLRSINQJITD-ZWKOTPCHSA-N
MW332.44 g/mol
LogP2.28
Rot. Bonds5

About (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70760117) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70760117
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN1CCC(N2C[C@@H](C(=O)O)[C@H](c3cccc(OC)c3)C2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-20-9-7-15(8-10-20)21-12-17(18(13-21)19(22)23)14-5-4-6-16(11-14)24-2/h4-6,11,15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
InChIKeyLZBPLRSINQJITD-ZWKOTPCHSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70760117) is (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCN1CCC(N2C[C@@H](C(=O)O)[C@H](c3cccc(OC)c3)C2)CC1.
What is the InChIKey of (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LZBPLRSINQJITD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-20-9-7-15(8-10-20)21-12-17(18(13-21)19(22)23)14-5-4-6-16(11-14)24-2/h4-6,11,15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70760117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).