3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one

C18H29NO4 — CID 162887495

IUPAC3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
SMILESCC1CC(CCCCN2CCCC2C2CC(C)C(=O)O2)OC1=O
InChIInChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3
InChIKeyVOZGUTOOTJYSLX-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.52
Rot. Bonds6

About 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one

3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one (PubChem CID 162887495) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
PubChem CID162887495
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
SMILESCC1CC(CCCCN2CCCC2C2CC(C)C(=O)O2)OC1=O
InChIInChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3
InChIKeyVOZGUTOOTJYSLX-UHFFFAOYSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 11770498
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
CID 158955312
(5S)-3-methyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one
CID 122688809
(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 162870990
5-[(Z)-hex-3-enyl]-3-methyloxolan-2-one
CID 70117753
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine
CID 129389725

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one?
The IUPAC name of 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one (CID 162887495) is 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one.
What is the SMILES notation for 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one?
The canonical SMILES for 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one is CC1CC(CCCCN2CCCC2C2CC(C)C(=O)O2)OC1=O.
What is the InChIKey of 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one?
The InChIKey is VOZGUTOOTJYSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3.
What are the key properties of 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one?
3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one has a molecular weight of 323.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one is sourced from PubChem (CID 162887495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).