carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one

C12H13NO3 — CID 160728720

IUPACcarbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one
SMILESC[C@H]1C(=O)NC[C@@H]1c1ccccc1.O=C=O
InChIInChI=1S/C11H13NO.CO2/c1-8-10(7-12-11(8)13)9-5-3-2-4-6-9;2-1-3/h2-6,8,10H,7H2,1H3,(H,12,13);/t8-,10+;/m1./s1
InChIKeyRUAZIEPFBOYWSF-SCYNACPDSA-N
MW219.24 g/mol
LogP0.95
Rot. Bonds1

About carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one

carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one (PubChem CID 160728720) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Namecarbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one
PubChem CID160728720
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namecarbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one
SMILESC[C@H]1C(=O)NC[C@@H]1c1ccccc1.O=C=O
InChIInChI=1S/C11H13NO.CO2/c1-8-10(7-12-11(8)13)9-5-3-2-4-6-9;2-1-3/h2-6,8,10H,7H2,1H3,(H,12,13);/t8-,10+;/m1./s1
InChIKeyRUAZIEPFBOYWSF-SCYNACPDSA-N
XLogP0.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 126653334
(5R,6S)-5,6-diphenyl-1,3-oxazinan-2-one
CID 71413482
carbon dioxide;[(1S,2S)-2-methylcyclohexyl]benzene
CID 123742009
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822739
(3R)-4-phenyl-3-prop-2-enoylpyrrolidin-2-one
CID 141255561
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822738
(3R,4S)-3-(2-methoxy-3-oxobutan-2-yl)oxy-4-phenylpyrrolidin-2-one
CID 11185000
5-ethyl-3-phenylpiperazin-2-one
CID 82396570
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
N-cyclopentyl-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 86810389
(3R,5S,6R)-6-methyl-5-phenyl-3-(phosphanylamino)piperidin-2-one
CID 129035962

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one (CID 160728720) is carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one is C[C@H]1C(=O)NC[C@@H]1c1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is RUAZIEPFBOYWSF-SCYNACPDSA-N. The full InChI is InChI=1S/C11H13NO.CO2/c1-8-10(7-12-11(8)13)9-5-3-2-4-6-9;2-1-3/h2-6,8,10H,7H2,1H3,(H,12,13);/t8-,10+;/m1./s1.
What are the key properties of carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one?
carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 219.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 160728720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).