(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride

C17H23ClFN3O2 — CID 146119422

IUPAC(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride
SMILESC=CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F.Cl
InChIInChI=1S/C17H22FN3O2.ClH/c1-3-10-20-16(22)14-9-6-11-21(14)15(17(23)19-2)12-7-4-5-8-13(12)18;/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,23)(H,20,22);1H/t14-,15+;/m0./s1
InChIKeyYZSDLDTWTHZZQD-LDXVYITESA-N
MW355.84 g/mol
LogP1.80
Rot. Bonds6

About (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 146119422) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID146119422
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Name(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride
SMILESC=CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F.Cl
InChIInChI=1S/C17H22FN3O2.ClH/c1-3-10-20-16(22)14-9-6-11-21(14)15(17(23)19-2)12-7-4-5-8-13(12)18;/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,23)(H,20,22);1H/t14-,15+;/m0./s1
InChIKeyYZSDLDTWTHZZQD-LDXVYITESA-N
XLogP1.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 75529661
1-[1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 163063879
(2S)-N-cyclopentyl-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 75411442
(2R)-2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 75411518
(2R)-2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 146119399
N-benzyl-1-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163049279
(2S)-N-benzyl-1-[(1R)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 75529687
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172889076
1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 115997267
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 112516249
4-[(1S)-1-cyclopentyl-2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 93221335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride (CID 146119422) is (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride is C=CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F.Cl.
What is the InChIKey of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YZSDLDTWTHZZQD-LDXVYITESA-N. The full InChI is InChI=1S/C17H22FN3O2.ClH/c1-3-10-20-16(22)14-9-6-11-21(14)15(17(23)19-2)12-7-4-5-8-13(12)18;/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,23)(H,20,22);1H/t14-,15+;/m0./s1.
What are the key properties of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 355.84 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-prop-2-enylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 146119422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).