2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid

C22H25NO4S — CID 119186825

IUPAC2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(COCc2ccccc2)C1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-16(22(25)26)28-20-10-6-5-9-19(20)21(24)23-12-11-18(13-23)15-27-14-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,25,26)
InChIKeyUNQRMIDUUBSACR-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.93
Rot. Bonds8

About 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid

2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 119186825) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
PubChem CID119186825
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(COCc2ccccc2)C1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-16(22(25)26)28-20-10-6-5-9-19(20)21(24)23-12-11-18(13-23)15-27-14-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,25,26)
InChIKeyUNQRMIDUUBSACR-UHFFFAOYSA-N
XLogP3.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
(2-ethylsulfanylphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505233
(2-fluorophenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505160
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119412080
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid (CID 119186825) is 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N1CCC(COCc2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is UNQRMIDUUBSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16(22(25)26)28-20-10-6-5-9-19(20)21(24)23-12-11-18(13-23)15-27-14-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,25,26).
What are the key properties of 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 399.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).