carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one

C14H16FNO4 — CID 159351970

IUPACcarbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCC[C@@H]1C(=O)NC[C@H]1c1ccc(OC)cc1F.O=C=O
InChIInChI=1S/C13H16FNO2.CO2/c1-3-9-11(7-15-13(9)16)10-5-4-8(17-2)6-12(10)14;2-1-3/h4-6,9,11H,3,7H2,1-2H3,(H,15,16);/t9-,11+;/m0./s1
InChIKeyLHLAEDCUKJGGNG-QLSWKGBWSA-N
MW281.28 g/mol
LogP1.49
Rot. Bonds3

About carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one

carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 159351970) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Namecarbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID159351970
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namecarbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCC[C@@H]1C(=O)NC[C@H]1c1ccc(OC)cc1F.O=C=O
InChIInChI=1S/C13H16FNO2.CO2/c1-3-9-11(7-15-13(9)16)10-5-4-8(17-2)6-12(10)14;2-1-3/h4-6,9,11H,3,7H2,1-2H3,(H,15,16);/t9-,11+;/m0./s1
InChIKeyLHLAEDCUKJGGNG-QLSWKGBWSA-N
XLogP1.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamic acid
CID 134347497
(4R)-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 171184318
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 155904610
4-ethyl-7-methoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole
CID 58598878
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
5-(2-fluoro-4-methoxyphenyl)-4-hydroxyiminopiperidin-2-one
CID 151803941
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-sulfonyl chloride
CID 87574652
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746
1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 150383223
(2R)-2-(2-fluoro-4-methoxyphenyl)azetidine;hydrochloride
CID 171197142
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 159351970) is carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one is CC[C@@H]1C(=O)NC[C@H]1c1ccc(OC)cc1F.O=C=O.
What is the InChIKey of carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is LHLAEDCUKJGGNG-QLSWKGBWSA-N. The full InChI is InChI=1S/C13H16FNO2.CO2/c1-3-9-11(7-15-13(9)16)10-5-4-8(17-2)6-12(10)14;2-1-3/h4-6,9,11H,3,7H2,1-2H3,(H,15,16);/t9-,11+;/m0./s1.
What are the key properties of carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 281.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3S,4R)-3-ethyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 159351970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).