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

C15H20F2N2O2 — CID 110203724

IUPAC(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO
InChIInChI=1S/C15H20F2N2O2/c1-18(2)15(21)13-8-19(7-11(13)9-20)6-10-3-4-12(16)5-14(10)17/h3-5,11,13,20H,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyURMUKIKENUDMLD-WCQYABFASA-N
MW298.33 g/mol
LogP1.09
Rot. Bonds4

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

(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 110203724) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID110203724
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO
InChIInChI=1S/C15H20F2N2O2/c1-18(2)15(21)13-8-19(7-11(13)9-20)6-10-3-4-12(16)5-14(10)17/h3-5,11,13,20H,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyURMUKIKENUDMLD-WCQYABFASA-N
XLogP1.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide (CID 110203724) is (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide is CN(C)C(=O)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is URMUKIKENUDMLD-WCQYABFASA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-18(2)15(21)13-8-19(7-11(13)9-20)6-10-3-4-12(16)5-14(10)17/h3-5,11,13,20H,6-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).