4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one

C10H18N2O3 — CID 106673017

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one
SMILESO=C1CC(N2CC(O)C(O)C2)CCCN1
InChIInChI=1S/C10H18N2O3/c13-8-5-12(6-9(8)14)7-2-1-3-11-10(15)4-7/h7-9,13-14H,1-6H2,(H,11,15)
InChIKeyUNKXEHXWFLWTRS-UHFFFAOYSA-N
MW214.26 g/mol
LogP-1.31
Rot. Bonds1

About 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one

4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one (PubChem CID 106673017) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one
PubChem CID106673017
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one
SMILESO=C1CC(N2CC(O)C(O)C2)CCCN1
InChIInChI=1S/C10H18N2O3/c13-8-5-12(6-9(8)14)7-2-1-3-11-10(15)4-7/h7-9,13-14H,1-6H2,(H,11,15)
InChIKeyUNKXEHXWFLWTRS-UHFFFAOYSA-N
XLogP-1.31
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxyazetidin-1-yl)azepan-2-one
CID 63888892
4-(3-piperazin-1-ylazetidin-1-yl)azepan-2-one
CID 66196759
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682947
4-[(3S)-3-aminopyrrolidin-1-yl]azepan-2-one
CID 115302335
1-(2-oxoazepan-4-yl)piperidine-3-carboxylic acid
CID 63888290
3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
CID 565959
2-[1-(2-oxoazepan-4-yl)piperidin-3-yl]acetic acid
CID 63888494
4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one
CID 63887904
4-piperidin-1-ylpiperidin-2-one
CID 59127255
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]azepan-2-one
CID 114779780
4-(2,6-dimethylpiperazin-1-yl)azepan-2-one
CID 63910430
4-[4-(3-aminopropoxy)piperidin-1-yl]azepan-2-one
CID 79737363

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one (CID 106673017) is 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one is O=C1CC(N2CC(O)C(O)C2)CCCN1.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one?
The InChIKey is UNKXEHXWFLWTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c13-8-5-12(6-9(8)14)7-2-1-3-11-10(15)4-7/h7-9,13-14H,1-6H2,(H,11,15).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one?
4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one has a molecular weight of 214.26 g/mol, XLogP of -1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)azepan-2-one is sourced from PubChem (CID 106673017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).