(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

C18H25FN2O5 — CID 56740927

IUPAC(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NC(CO)CO)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C18H25FN2O5/c1-3-18(17(25)26)8-14(16(24)20-13(9-22)10-23)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15,22-23H,3,8-10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15-,18-/m0/s1
InChIKeyGYTNNNZPJMAUMA-MPGHIAIKSA-N
MW368.41 g/mol
LogP0.52
Rot. Bonds7

About (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56740927) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56740927
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Name(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NC(CO)CO)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C18H25FN2O5/c1-3-18(17(25)26)8-14(16(24)20-13(9-22)10-23)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15,22-23H,3,8-10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15-,18-/m0/s1
InChIKeyGYTNNNZPJMAUMA-MPGHIAIKSA-N
XLogP0.52
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56740927) is (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NC(CO)CO)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is GYTNNNZPJMAUMA-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-3-18(17(25)26)8-14(16(24)20-13(9-22)10-23)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15,22-23H,3,8-10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15-,18-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56740927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).