(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C21H24FN3O3 — CID 56760102

IUPAC(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2cccnc2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C21H24FN3O3/c1-3-21(20(27)28)11-17(19(26)24-13-14-5-4-10-23-12-14)18(25(21)2)15-6-8-16(22)9-7-15/h4-10,12,17-18H,3,11,13H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1
InChIKeyZNCDKXQMZRXLEP-WFXMLNOXSA-N
MW385.44 g/mol
LogP2.76
Rot. Bonds6

About (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 56760102) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID56760102
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2cccnc2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C21H24FN3O3/c1-3-21(20(27)28)11-17(19(26)24-13-14-5-4-10-23-12-14)18(25(21)2)15-6-8-16(22)9-7-15/h4-10,12,17-18H,3,11,13H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1
InChIKeyZNCDKXQMZRXLEP-WFXMLNOXSA-N
XLogP2.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 56760102) is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2cccnc2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZNCDKXQMZRXLEP-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-3-21(20(27)28)11-17(19(26)24-13-14-5-4-10-23-12-14)18(25(21)2)15-6-8-16(22)9-7-15/h4-10,12,17-18H,3,11,13H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56760102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).