(2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C18H17FN2O5 — CID 155391125

IUPAC(2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(NOc1ccc(-c2ccccc2F)cc1)[C@@H]1C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C18H17FN2O5/c19-15-4-2-1-3-14(15)11-5-7-13(8-6-11)26-20-17(23)16-9-12(22)10-21(16)18(24)25/h1-8,12,16,22H,9-10H2,(H,20,23)(H,24,25)/t12-,16+/m1/s1
InChIKeyPSKGYLFGBAYODB-WBMJQRKESA-N
MW360.34 g/mol
LogP2.02
Rot. Bonds4

About (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 155391125) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID155391125
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(NOc1ccc(-c2ccccc2F)cc1)[C@@H]1C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C18H17FN2O5/c19-15-4-2-1-3-14(15)11-5-7-13(8-6-11)26-20-17(23)16-9-12(22)10-21(16)18(24)25/h1-8,12,16,22H,9-10H2,(H,20,23)(H,24,25)/t12-,16+/m1/s1
InChIKeyPSKGYLFGBAYODB-WBMJQRKESA-N
XLogP2.02
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 170955527
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170954805
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170699754
(2R,4R)-2-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450544
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 59768199
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
2-N-(4-ethoxyphenyl)-1-N-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 6488163
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 167191631
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 142573085
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11260412
(2S)-1-[(2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61189505

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 155391125) is (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is O=C(NOc1ccc(-c2ccccc2F)cc1)[C@@H]1C[C@@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is PSKGYLFGBAYODB-WBMJQRKESA-N. The full InChI is InChI=1S/C18H17FN2O5/c19-15-4-2-1-3-14(15)11-5-7-13(8-6-11)26-20-17(23)16-9-12(22)10-21(16)18(24)25/h1-8,12,16,22H,9-10H2,(H,20,23)(H,24,25)/t12-,16+/m1/s1.
What are the key properties of (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 360.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[4-(2-fluorophenyl)phenoxy]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155391125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).