3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one

C11H20N2O2 — CID 66261873

IUPAC3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC[C@H]1CO
InChIInChI=1S/C11H20N2O2/c14-8-9-4-3-7-13(9)10-5-1-2-6-12-11(10)15/h9-10,14H,1-8H2,(H,12,15)/t9-,10?/m0/s1
InChIKeyNHDDPHWRACLOCV-RGURZIINSA-N
MW212.29 g/mol
LogP0.11
Rot. Bonds2

About 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one

3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one (PubChem CID 66261873) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
PubChem CID66261873
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC[C@H]1CO
InChIInChI=1S/C11H20N2O2/c14-8-9-4-3-7-13(9)10-5-1-2-6-12-11(10)15/h9-10,14H,1-8H2,(H,12,15)/t9-,10?/m0/s1
InChIKeyNHDDPHWRACLOCV-RGURZIINSA-N
XLogP0.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one
CID 63759546
3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
CID 63849576
4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one
CID 63887904
3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313934
2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolidin-3-ol
CID 54174381
(8S,20S)-1,4,10,14,18-pentazatricyclo[18.3.0.04,8]tricosane-9,19-dione
CID 11450995
8-amino-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 68704538
1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile
CID 79085029
[(5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]methanol
CID 11344137
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]cyclohexan-1-one
CID 62467066
3-(azocan-1-yl)piperidin-2-one
CID 90761480
(3S)-3-[(3S)-3-hydroxypiperidin-1-yl]piperidin-2-one
CID 129349004

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
The IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one (CID 66261873) is 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCC[C@H]1CO.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
The InChIKey is NHDDPHWRACLOCV-RGURZIINSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-8-9-4-3-7-13(9)10-5-1-2-6-12-11(10)15/h9-10,14H,1-8H2,(H,12,15)/t9-,10?/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one has a molecular weight of 212.29 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 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one is sourced from PubChem (CID 66261873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).