2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid

C20H21ClFNO3 — CID 155958514

IUPAC2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1Cl)N1CCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C20H21ClFNO3/c21-17-10-15(22)6-7-16(17)18(19(25)26)23-9-8-20(12-23,13-24)11-14-4-2-1-3-5-14/h1-7,10,18,24H,8-9,11-13H2,(H,25,26)
InChIKeyUYORTKCOGDIMCM-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.53
Rot. Bonds6

About 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid

2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid (PubChem CID 155958514) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid
PubChem CID155958514
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1Cl)N1CCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C20H21ClFNO3/c21-17-10-15(22)6-7-16(17)18(19(25)26)23-9-8-20(12-23,13-24)11-14-4-2-1-3-5-14/h1-7,10,18,24H,8-9,11-13H2,(H,25,26)
InChIKeyUYORTKCOGDIMCM-UHFFFAOYSA-N
XLogP3.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid?
The IUPAC name of 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid (CID 155958514) is 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid is O=C(O)C(c1ccc(F)cc1Cl)N1CCC(CO)(Cc2ccccc2)C1.
What is the InChIKey of 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid?
The InChIKey is UYORTKCOGDIMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c21-17-10-15(22)6-7-16(17)18(19(25)26)23-9-8-20(12-23,13-24)11-14-4-2-1-3-5-14/h1-7,10,18,24H,8-9,11-13H2,(H,25,26).
What are the key properties of 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid?
2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid has a molecular weight of 377.84 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid is sourced from PubChem (CID 155958514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).