(3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide

C17H22F2N2O2 — CID 110203732

IUPAC(3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22F2N2O2/c1-23-10-12-8-21(7-11-2-5-15(18)16(19)6-11)9-14(12)17(22)20-13-3-4-13/h2,5-6,12-14H,3-4,7-10H2,1H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyZPTVXQQENMKHCT-GXTWGEPZSA-N
MW324.37 g/mol
LogP1.94
Rot. Bonds6

About (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203732) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203732
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C17H22F2N2O2/c1-23-10-12-8-21(7-11-2-5-15(18)16(19)6-11)9-14(12)17(22)20-13-3-4-13/h2,5-6,12-14H,3-4,7-10H2,1H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyZPTVXQQENMKHCT-GXTWGEPZSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3239373
1-[2-(4-fluorophenyl)ethyl]-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 6497419
1-cyclooctyl-N-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide
CID 4251323
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pentan-2-yl)pyrrolidine-3-carboxamide
CID 6497428
N-butan-2-yl-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide
CID 6497425
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pentan-3-yl)pyrrolidine-3-carboxamide
CID 6497431
1-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 16333760
5-oxo-1-(1-phenylethyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 5057199
1-[2-(4-fluorophenyl)ethyl]-N-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6497430
(S)-N-(2,4-difluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578113
N-(4-fluorobenzyl)-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3240092

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203732) is (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZPTVXQQENMKHCT-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-23-10-12-8-21(7-11-2-5-15(18)16(19)6-11)9-14(12)17(22)20-13-3-4-13/h2,5-6,12-14H,3-4,7-10H2,1H3,(H,20,22)/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 324.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).