(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide

C15H20ClFN2O2 — CID 110203708

IUPAC(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO
InChIInChI=1S/C15H20ClFN2O2/c1-18(2)15(21)11-7-19(6-10(11)9-20)8-12-13(16)4-3-5-14(12)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyAYXHZDVWUWCMNJ-WDEREUQCSA-N
MW314.79 g/mol
LogP1.61
Rot. Bonds4

About (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide

(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 110203708) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID110203708
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO
InChIInChI=1S/C15H20ClFN2O2/c1-18(2)15(21)11-7-19(6-10(11)9-20)8-12-13(16)4-3-5-14(12)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyAYXHZDVWUWCMNJ-WDEREUQCSA-N
XLogP1.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.61
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-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide (CID 110203708) is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide is CN(C)C(=O)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is AYXHZDVWUWCMNJ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-18(2)15(21)11-7-19(6-10(11)9-20)8-12-13(16)4-3-5-14(12)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 314.79 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).