(2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C18H24F2N2O4 — CID 56739722

IUPAC(2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCC(F)F)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C18H24F2N2O4/c1-4-18(17(24)25)9-13(16(23)21-10-14(19)20)15(22(18)2)11-5-7-12(26-3)8-6-11/h5-8,13-15H,4,9-10H2,1-3H3,(H,21,23)(H,24,25)/t13-,15-,18-/m0/s1
InChIKeyMURGPMZWYRUSKE-YEWWUXTCSA-N
MW370.40 g/mol
LogP2.30
Rot. Bonds7

About (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56739722) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56739722
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name(2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCC(F)F)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C18H24F2N2O4/c1-4-18(17(24)25)9-13(16(23)21-10-14(19)20)15(22(18)2)11-5-7-12(26-3)8-6-11/h5-8,13-15H,4,9-10H2,1-3H3,(H,21,23)(H,24,25)/t13-,15-,18-/m0/s1
InChIKeyMURGPMZWYRUSKE-YEWWUXTCSA-N
XLogP2.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56739722) is (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCC(F)F)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is MURGPMZWYRUSKE-YEWWUXTCSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-4-18(17(24)25)9-13(16(23)21-10-14(19)20)15(22(18)2)11-5-7-12(26-3)8-6-11/h5-8,13-15H,4,9-10H2,1-3H3,(H,21,23)(H,24,25)/t13-,15-,18-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(2,2-difluoroethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56739722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).