(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C15H21FN2O2S — CID 71971854

IUPAC(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C15H21FN2O2S/c1-21-10-12-7-13(16)5-4-11(12)8-17-15(20)18-6-2-3-14(18)9-19/h4-5,7,14,19H,2-3,6,8-10H2,1H3,(H,17,20)/t14-/m1/s1
InChIKeyZDDYFTKYEWRUGV-CQSZACIVSA-N
MW312.41 g/mol
LogP2.36
Rot. Bonds5

About (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 71971854) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID71971854
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C15H21FN2O2S/c1-21-10-12-7-13(16)5-4-11(12)8-17-15(20)18-6-2-3-14(18)9-19/h4-5,7,14,19H,2-3,6,8-10H2,1H3,(H,17,20)/t14-/m1/s1
InChIKeyZDDYFTKYEWRUGV-CQSZACIVSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 71971854) is (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CSCc1cc(F)ccc1CNC(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZDDYFTKYEWRUGV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-21-10-12-7-13(16)5-4-11(12)8-17-15(20)18-6-2-3-14(18)9-19/h4-5,7,14,19H,2-3,6,8-10H2,1H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71971854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).