1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C12H22N2O2 — CID 78962281

IUPAC1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CN1CC[C@@H](O)C1)N1CCCCCC1
InChIInChI=1S/C12H22N2O2/c15-11-5-8-13(9-11)10-12(16)14-6-3-1-2-4-7-14/h11,15H,1-10H2/t11-/m1/s1
InChIKeyRVLWDKVYJNVAEX-LLVKDONJSA-N
MW226.32 g/mol
LogP0.46
Rot. Bonds2

About 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 78962281) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID78962281
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CN1CC[C@@H](O)C1)N1CCCCCC1
InChIInChI=1S/C12H22N2O2/c15-11-5-8-13(9-11)10-12(16)14-6-3-1-2-4-7-14/h11,15H,1-10H2/t11-/m1/s1
InChIKeyRVLWDKVYJNVAEX-LLVKDONJSA-N
XLogP0.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62917489
1-(azepan-1-yl)-2-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 129367078
1-(azocan-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107226024
2-(3-hydroxypiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 60645203
1-(3,5-dimethylpiperidin-1-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62916112
2-[(3S)-3-aminopyrrolidin-1-yl]-1-piperidin-1-ylethanone;hydrochloride
CID 119933833
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
1-(azetidin-1-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898098
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880
1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 81491129
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
2-(3-aminopiperidin-1-yl)-1-(azepan-1-yl)ethanone
CID 61296313

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 78962281) is 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is O=C(CN1CC[C@@H](O)C1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is RVLWDKVYJNVAEX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-11-5-8-13(9-11)10-12(16)14-6-3-1-2-4-7-14/h11,15H,1-10H2/t11-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 226.32 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78962281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).