[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate

C24H31FN2O6 — CID 91354252

IUPAC[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate
SMILESC=C(OC(C)(C)C)C(OC(C)=O)C1OCCN(c2ccc(F)c(C(=O)N3CCCC3)c2)C1=O
InChIInChI=1S/C24H31FN2O6/c1-15(33-24(3,4)5)20(32-16(2)28)21-23(30)27(12-13-31-21)17-8-9-19(25)18(14-17)22(29)26-10-6-7-11-26/h8-9,14,20-21H,1,6-7,10-13H2,2-5H3
InChIKeyDWPWKXWEBMNFNK-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.05
Rot. Bonds6

About [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate

[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate (PubChem CID 91354252) has the molecular formula C24H31FN2O6 and a molecular weight of 462.52 g/mol. Its IUPAC name is [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate.

Molecular Properties

Compound Name[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate
PubChem CID91354252
Molecular FormulaC24H31FN2O6
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate
SMILESC=C(OC(C)(C)C)C(OC(C)=O)C1OCCN(c2ccc(F)c(C(=O)N3CCCC3)c2)C1=O
InChIInChI=1S/C24H31FN2O6/c1-15(33-24(3,4)5)20(32-16(2)28)21-23(30)27(12-13-31-21)17-8-9-19(25)18(14-17)22(29)26-10-6-7-11-26/h8-9,14,20-21H,1,6-7,10-13H2,2-5H3
InChIKeyDWPWKXWEBMNFNK-UHFFFAOYSA-N
XLogP3.05
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181511
tert-butyl 2-hydroxy-2-[4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 76717019
[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
CID 67222080
[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
CID 67221993
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
CID 58181614
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
CID 58181967
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 76743059
methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 58181770
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-oxomorpholin-2-yl]acetate
CID 67222320
tert-butyl N-[6-[[(2R)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58290778
N-(1-amino-3H-isoindol-5-yl)-2-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 76717115

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate?
The IUPAC name of [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate (CID 91354252) is [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate.
What is the SMILES notation for [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate?
The canonical SMILES for [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate is C=C(OC(C)(C)C)C(OC(C)=O)C1OCCN(c2ccc(F)c(C(=O)N3CCCC3)c2)C1=O.
What is the InChIKey of [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate?
The InChIKey is DWPWKXWEBMNFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O6/c1-15(33-24(3,4)5)20(32-16(2)28)21-23(30)27(12-13-31-21)17-8-9-19(25)18(14-17)22(29)26-10-6-7-11-26/h8-9,14,20-21H,1,6-7,10-13H2,2-5H3.
What are the key properties of [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate?
[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate has a molecular weight of 462.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate is sourced from PubChem (CID 91354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).