(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

C16H20ClFN2O3 — CID 110203630

IUPAC(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1COC
InChIInChI=1S/C16H20ClFN2O3/c1-19-16(22)12-8-20(7-10(12)9-23-2)15(21)6-11-13(17)4-3-5-14(11)18/h3-5,10,12H,6-9H2,1-2H3,(H,19,22)/t10-,12+/m0/s1
InChIKeyPIHHBAMWSFJYLB-CMPLNLGQSA-N
MW342.80 g/mol
LogP1.49
Rot. Bonds5

About (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203630) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203630
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1COC
InChIInChI=1S/C16H20ClFN2O3/c1-19-16(22)12-8-20(7-10(12)9-23-2)15(21)6-11-13(17)4-3-5-14(11)18/h3-5,10,12H,6-9H2,1-2H3,(H,19,22)/t10-,12+/m0/s1
InChIKeyPIHHBAMWSFJYLB-CMPLNLGQSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203630) is (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is PIHHBAMWSFJYLB-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-19-16(22)12-8-20(7-10(12)9-23-2)15(21)6-11-13(17)4-3-5-14(11)18/h3-5,10,12H,6-9H2,1-2H3,(H,19,22)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 342.80 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).