1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one

C13H23NO2 — CID 116606037

IUPAC1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one
SMILESO=C(CCC1CCNC1)CC1CCOCC1
InChIInChI=1S/C13H23NO2/c15-13(2-1-12-3-6-14-10-12)9-11-4-7-16-8-5-11/h11-12,14H,1-10H2
InChIKeyXCSUDZOMCZUWPD-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.76
Rot. Bonds5

About 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one

1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 116606037) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one
PubChem CID116606037
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one
SMILESO=C(CCC1CCNC1)CC1CCOCC1
InChIInChI=1S/C13H23NO2/c15-13(2-1-12-3-6-14-10-12)9-11-4-7-16-8-5-11/h11-12,14H,1-10H2
InChIKeyXCSUDZOMCZUWPD-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572877
4-(Oxolan-3-yl)-1-piperidin-4-ylbutan-1-one
CID 68853577
3-(Oxolan-3-yl)-1-piperidin-4-ylpropan-1-one
CID 68853885
4-(Oxan-4-yl)-1-piperidin-4-ylbutan-1-one
CID 91271403
Molecular hydrogen;1-(oxepan-4-yl)-2-piperidin-4-ylethanone
CID 142864289
1-(Oxan-4-yl)-2-piperidin-4-ylethanone
CID 84122341
1-(Oxan-4-yl)-3-piperidin-4-ylpropan-1-one
CID 84133551
3-[(5-Methyloxolan-2-yl)methyl]piperidin-4-one
CID 103135802
2-(Oxan-4-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976723
2-(Oxan-4-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982187
Oxan-3-yl(pyrrolidin-2-yl)methanone
CID 107138286
1-(Oxan-3-yl)-2-piperidin-4-ylethanone
CID 107138326

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one (CID 116606037) is 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one is O=C(CCC1CCNC1)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is XCSUDZOMCZUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c15-13(2-1-12-3-6-14-10-12)9-11-4-7-16-8-5-11/h11-12,14H,1-10H2.
What are the key properties of 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one?
1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 225.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 116606037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).