(2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide

C17H24FN3O3 — CID 124777655

IUPAC(2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H24FN3O3/c1-11(16(23)20-17(24)19-2)21-9-3-4-14(21)10-15(22)12-5-7-13(18)8-6-12/h5-8,11,14-15,22H,3-4,9-10H2,1-2H3,(H2,19,20,23,24)/t11-,14+,15+/m0/s1
InChIKeyAVMMABUIKBLNPY-NILFDRSVSA-N
MW337.40 g/mol
LogP1.56
Rot. Bonds5

About (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide

(2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 124777655) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID124777655
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H24FN3O3/c1-11(16(23)20-17(24)19-2)21-9-3-4-14(21)10-15(22)12-5-7-13(18)8-6-12/h5-8,11,14-15,22H,3-4,9-10H2,1-2H3,(H2,19,20,23,24)/t11-,14+,15+/m0/s1
InChIKeyAVMMABUIKBLNPY-NILFDRSVSA-N
XLogP1.56
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide (CID 124777655) is (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)N1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is AVMMABUIKBLNPY-NILFDRSVSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-11(16(23)20-17(24)19-2)21-9-3-4-14(21)10-15(22)12-5-7-13(18)8-6-12/h5-8,11,14-15,22H,3-4,9-10H2,1-2H3,(H2,19,20,23,24)/t11-,14+,15+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 337.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 124777655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).