1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one

C15H19NO4 — CID 168663160

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO4/c17-10-12-7-15(18)16(9-12)8-11-2-3-13-14(6-11)20-5-1-4-19-13/h2-3,6,12,17H,1,4-5,7-10H2
InChIKeyAWTUZVJXLPVCJN-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.19
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168663160) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168663160
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO4/c17-10-12-7-15(18)16(9-12)8-11-2-3-13-14(6-11)20-5-1-4-19-13/h2-3,6,12,17H,1,4-5,7-10H2
InChIKeyAWTUZVJXLPVCJN-UHFFFAOYSA-N
XLogP1.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[(4-ethylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 106900848
4-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidin-2-one
CID 168663170
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
CID 168505067
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
N-[4-[[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]acetamide
CID 168662043
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16919846

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168663160) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is AWTUZVJXLPVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-10-12-7-15(18)16(9-12)8-11-2-3-13-14(6-11)20-5-1-4-19-13/h2-3,6,12,17H,1,4-5,7-10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168663160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).