(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide

C20H28FN3O2 — CID 91940074

IUPAC(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(C)=O)CN1CC=Cc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O2/c1-4-23(5-2)20(26)19-13-18(22-15(3)25)14-24(19)12-6-7-16-8-10-17(21)11-9-16/h6-11,18-19H,4-5,12-14H2,1-3H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyOKLPRFGYENONOE-MOPGFXCFSA-N
MW361.46 g/mol
LogP2.29
Rot. Bonds7

About (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide

(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide (PubChem CID 91940074) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide
PubChem CID91940074
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(C)=O)CN1CC=Cc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O2/c1-4-23(5-2)20(26)19-13-18(22-15(3)25)14-24(19)12-6-7-16-8-10-17(21)11-9-16/h6-11,18-19H,4-5,12-14H2,1-3H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyOKLPRFGYENONOE-MOPGFXCFSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72862259
(2S,4R)-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxamide
CID 126463745
N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 156606803
(2S,4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72837789
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
(2S,4S)-N,N-diethyl-1-(3-fluorobenzoyl)-4-[(2-hydroxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72864361
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 72920956
methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate
CID 129399684
3-cyclohexyl-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(2-propylpentyl)urea
CID 144721250
2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 72902185
(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide
CID 91940113
N-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]acetamide
CID 172882645

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide (CID 91940074) is (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NC(C)=O)CN1CC=Cc1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide?
The InChIKey is OKLPRFGYENONOE-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-4-23(5-2)20(26)19-13-18(22-15(3)25)14-24(19)12-6-7-16-8-10-17(21)11-9-16/h6-11,18-19H,4-5,12-14H2,1-3H3,(H,22,25)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide has a molecular weight of 361.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91940074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).