oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C19H25NO4 — CID 78769308

IUPACoxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCC1CCCCO1)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C19H25NO4/c21-18-12-16(19(22)24-14-17-8-4-5-11-23-17)13-20(18)10-9-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2
InChIKeyKCOSGIQEDMUFOT-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.19
Rot. Bonds6

About oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 78769308) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID78769308
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameoxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCC1CCCCO1)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C19H25NO4/c21-18-12-16(19(22)24-14-17-8-4-5-11-23-17)13-20(18)10-9-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2
InChIKeyKCOSGIQEDMUFOT-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 97084769
(3S)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 40515531
cyclopentyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 71904507
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898498
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
(4R)-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 51565884
2-(1,3-dioxoisoindol-2-yl)ethyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898647
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-(benzylcarbamoylamino)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898505

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 78769308) is oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is O=C(OCC1CCCCO1)C1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is KCOSGIQEDMUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-18-12-16(19(22)24-14-17-8-4-5-11-23-17)13-20(18)10-9-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2.
What are the key properties of oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 78769308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).