(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide

C25H27N3O3 — CID 139800493

IUPAC(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide
SMILESC=CC[C@]1(C)C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(C(=O)NCC)C1=O
InChIInChI=1S/C25H27N3O3/c1-4-14-25(3)15-21(28(23(25)29)24(30)27-5-2)17-31-22-12-10-20(11-13-22)19-8-6-18(16-26)7-9-19/h4,6-13,21H,1,5,14-15,17H2,2-3H3,(H,27,30)/t21-,25+/m0/s1
InChIKeyCOYMYOXWVUNSLN-SQJMNOBHSA-N
MW417.51 g/mol
LogP4.52
Rot. Bonds7

About (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide

(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide (PubChem CID 139800493) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide
PubChem CID139800493
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide
SMILESC=CC[C@]1(C)C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(C(=O)NCC)C1=O
InChIInChI=1S/C25H27N3O3/c1-4-14-25(3)15-21(28(23(25)29)24(30)27-5-2)17-31-22-12-10-20(11-13-22)19-8-6-18(16-26)7-9-19/h4,6-13,21H,1,5,14-15,17H2,2-3H3,(H,27,30)/t21-,25+/m0/s1
InChIKeyCOYMYOXWVUNSLN-SQJMNOBHSA-N
XLogP4.52
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 139800512
4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
CID 57281079
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
CID 57255041
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
4-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]benzonitrile
CID 16556457
2-[4-[2-(4-cyanophenoxy)acetyl]piperazin-1-yl]-N-ethylacetamide
CID 46448701
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22856553
[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41169686
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(dimethylcarbamoyl)pyrrolidin-3-yl]acetate
CID 57139424
3-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-N-ethylbenzamide
CID 9019837
ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16564431

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide (CID 139800493) is (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide is C=CC[C@]1(C)C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(C(=O)NCC)C1=O.
What is the InChIKey of (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide?
The InChIKey is COYMYOXWVUNSLN-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-14-25(3)15-21(28(23(25)29)24(30)27-5-2)17-31-22-12-10-20(11-13-22)19-8-6-18(16-26)7-9-19/h4,6-13,21H,1,5,14-15,17H2,2-3H3,(H,27,30)/t21-,25+/m0/s1.
What are the key properties of (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide?
(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide is sourced from PubChem (CID 139800493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).