1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one

C12H23NO3 — CID 115773415

IUPAC1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC(O)CO)CC1
InChIInChI=1S/C12H23NO3/c1-9(2)10-3-4-12(16)13(6-5-10)7-11(15)8-14/h9-11,14-15H,3-8H2,1-2H3
InChIKeyIJYUMZHAFHVDPN-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.62
Rot. Bonds4

About 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one

1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one (PubChem CID 115773415) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
PubChem CID115773415
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC(O)CO)CC1
InChIInChI=1S/C12H23NO3/c1-9(2)10-3-4-12(16)13(6-5-10)7-11(15)8-14/h9-11,14-15H,3-8H2,1-2H3
InChIKeyIJYUMZHAFHVDPN-UHFFFAOYSA-N
XLogP0.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-2-cyclopentylethyl)-5-propan-2-ylazepan-2-one
CID 104747788
1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
CID 103065800
5-ethyl-1-[(2R)-2-hydroxypropyl]azepan-2-one
CID 103935391
1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455
3-(3-propan-2-ylpyrrolidin-1-yl)propane-1,2-diol
CID 115773094
1-[2-(methylamino)-2-(oxolan-3-yl)ethyl]-5-propan-2-ylazepan-2-one
CID 104747789
5-propan-2-yl-1-propylpiperidin-2-one
CID 139951370
1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
CID 65008904
1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
CID 113237956
1-(2-cyclohexyl-2-hydroxyethyl)-5-propylazepan-2-one
CID 104753272
1,4-bis(2,3-dihydroxypropyl)piperazine-2,3-dione
CID 139972938

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one (CID 115773415) is 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(CC(O)CO)CC1.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one?
The InChIKey is IJYUMZHAFHVDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)10-3-4-12(16)13(6-5-10)7-11(15)8-14/h9-11,14-15H,3-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one?
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one has a molecular weight of 229.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 115773415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).