(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

C18H25FN2O4 — CID 56753112

IUPAC(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCO)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C18H25FN2O4/c1-4-18(17(24)25)11-14(16(23)20(2)9-10-22)15(21(18)3)12-5-7-13(19)8-6-12/h5-8,14-15,22H,4,9-11H2,1-3H3,(H,24,25)/t14-,15-,18-/m0/s1
InChIKeyVLLDUVOQEYQSDP-MPGHIAIKSA-N
MW352.41 g/mol
LogP1.50
Rot. Bonds6

About (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56753112) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56753112
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCO)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C18H25FN2O4/c1-4-18(17(24)25)11-14(16(23)20(2)9-10-22)15(21(18)3)12-5-7-13(19)8-6-12/h5-8,14-15,22H,4,9-11H2,1-3H3,(H,24,25)/t14-,15-,18-/m0/s1
InChIKeyVLLDUVOQEYQSDP-MPGHIAIKSA-N
XLogP1.50
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid
CID 54587395
(2S,4S,5S)-2-Isobutyl-5-isopropyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275429
N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201564
N-benzyl-2-[(3R,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201970
N-benzyl-2-[(3R,5Z,8R,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201559
N-benzyl-2-[(3R,5Z,8S,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201624
N-benzyl-2-[(3S,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201714
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56740927
(2S*,4S*,5R*)-5-(2-fluorophenyl)-4-{[(3-hydroxypropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56746646

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid (CID 56753112) is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)N(C)CCO)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VLLDUVOQEYQSDP-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-4-18(17(24)25)11-14(16(23)20(2)9-10-22)15(21(18)3)12-5-7-13(19)8-6-12/h5-8,14-15,22H,4,9-11H2,1-3H3,(H,24,25)/t14-,15-,18-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.50, 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)-4-[2-hydroxyethyl(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56753112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).