4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one

C12H20N2O3 — CID 116636786

IUPAC4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCCCC2CO)CN1
InChIInChI=1S/C12H20N2O3/c15-8-10-4-2-1-3-5-14(10)12(17)9-6-11(16)13-7-9/h9-10,15H,1-8H2,(H,13,16)
InChIKeyBYWDHMRIKWIJET-UHFFFAOYSA-N
MW240.30 g/mol
LogP-0.11
Rot. Bonds2

About 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one

4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 116636786) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one
PubChem CID116636786
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCCCC2CO)CN1
InChIInChI=1S/C12H20N2O3/c15-8-10-4-2-1-3-5-14(10)12(17)9-6-11(16)13-7-9/h9-10,15H,1-8H2,(H,13,16)
InChIKeyBYWDHMRIKWIJET-UHFFFAOYSA-N
XLogP-0.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 82705880
4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 86268660
2-[1-(5-oxopyrrolidine-3-carbonyl)piperidin-2-yl]acetic acid
CID 83192498
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
5-[2-(2-aminoethyl)piperidine-1-carbonyl]piperidin-2-one
CID 83192038
5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43572839
4-(2-cyclopentylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 78983172
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
[2-(hydroxymethyl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63005263
2,3-dihydro-1H-inden-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 106893221
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one
CID 116636142

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one (CID 116636786) is 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCCCC2CO)CN1.
What is the InChIKey of 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is BYWDHMRIKWIJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-8-10-4-2-1-3-5-14(10)12(17)9-6-11(16)13-7-9/h9-10,15H,1-8H2,(H,13,16).
What are the key properties of 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one?
4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 240.30 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 116636786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).