(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one

C13H23NO2 — CID 124678182

IUPAC(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1CN1CCC[C@H]1CO
InChIInChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2/t11-,12-/m0/s1
InChIKeyHOETYDLHHVSXHM-RYUDHWBXSA-N
MW225.33 g/mol
LogP1.59
Rot. Bonds3

About (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one

(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one (PubChem CID 124678182) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
PubChem CID124678182
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1CN1CCC[C@H]1CO
InChIInChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2/t11-,12-/m0/s1
InChIKeyHOETYDLHHVSXHM-RYUDHWBXSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 62615106
2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]cyclohexan-1-one
CID 62616856
2-[(2-ethylazepan-1-yl)methyl]cyclohexan-1-one
CID 104691901
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one
CID 102728227
2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
2-[(2,3-dimethylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 62617026
2-(azetidin-1-ylmethyl)cycloheptan-1-one
CID 130548358
[1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62016718
[(2R)-1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62736578
2-[(3-methylmorpholin-4-yl)methyl]cycloheptan-1-one
CID 62613023
2-[(2,4-dimethylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 45097785
[(2R)-1-[[(2R)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 97228617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
The IUPAC name of (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one (CID 124678182) is (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one.
What is the SMILES notation for (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
The canonical SMILES for (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one is O=C1CCCCC[C@H]1CN1CCC[C@H]1CO.
What is the InChIKey of (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
The InChIKey is HOETYDLHHVSXHM-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one is sourced from PubChem (CID 124678182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).