2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid

C20H21NO4S — CID 119186986

IUPAC2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)N2CCC(CSc3ccccc3)C2)c1
InChIInChI=1S/C20H21NO4S/c22-19(23)13-25-17-6-4-5-16(11-17)20(24)21-10-9-15(12-21)14-26-18-7-2-1-3-8-18/h1-8,11,15H,9-10,12-14H2,(H,22,23)
InChIKeyHOBCRCPCYKSIIJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.40
Rot. Bonds7

About 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid

2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid (PubChem CID 119186986) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
PubChem CID119186986
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)N2CCC(CSc3ccccc3)C2)c1
InChIInChI=1S/C20H21NO4S/c22-19(23)13-25-17-6-4-5-16(11-17)20(24)21-10-9-15(12-21)14-26-18-7-2-1-3-8-18/h1-8,11,15H,9-10,12-14H2,(H,22,23)
InChIKeyHOBCRCPCYKSIIJ-UHFFFAOYSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119184827
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
2-[3-[(3S)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 146136334
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130
[(3R)-3-aminopyrrolidin-1-yl]-[3-(2-phenylethoxy)phenyl]methanone
CID 125448030
2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
CID 119184005
2-[3-[4-(2-fluorophenyl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552733
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid (CID 119186986) is 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)N2CCC(CSc3ccccc3)C2)c1.
What is the InChIKey of 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
The InChIKey is HOBCRCPCYKSIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-19(23)13-25-17-6-4-5-16(11-17)20(24)21-10-9-15(12-21)14-26-18-7-2-1-3-8-18/h1-8,11,15H,9-10,12-14H2,(H,22,23).
What are the key properties of 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid has a molecular weight of 371.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 119186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).