[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone

C13H23NO2 — CID 106827905

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CCC[C@H]2CO)CCCCC1
InChIInChI=1S/C13H23NO2/c1-13(7-3-2-4-8-13)12(16)14-9-5-6-11(14)10-15/h11,15H,2-10H2,1H3/t11-/m0/s1
InChIKeyHDXIDGLTGXGXRE-NSHDSACASA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds2

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone (PubChem CID 106827905) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
PubChem CID106827905
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CCC[C@H]2CO)CCCCC1
InChIInChI=1S/C13H23NO2/c1-13(7-3-2-4-8-13)12(16)14-9-5-6-11(14)10-15/h11,15H,2-10H2,1H3/t11-/m0/s1
InChIKeyHDXIDGLTGXGXRE-NSHDSACASA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-Hydroxy-2-methyl-2-azaspiro(4.5)decan-3-one
CID 121206940
2-(1-Adamantyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 3881926
[(2R)-1-{[trans-4-(trifluoromethyl)cyclohexyl]carbonyl}pyrrolidin-2-yl]methanol
CID 66960649
[(2S)-1-{[trans-4-(trifluoromethyl)cyclohexyl]carbonyl}pyrrolidin-2-yl]methanol
CID 66962034
[(4R)-2-tert-butyl-4-hydroxypyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 67953159
[(4S)-2-tert-butyl-4-hydroxypyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 67953212
(2S,4R)-4-fluoro-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 174263182
[2-(Hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 77211822
[2-(Hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81932096
(4,4-difluorocyclohexyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81932645
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81932668
(4,4-Difluorocyclohexyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81932696

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone (CID 106827905) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)N2CCC[C@H]2CO)CCCCC1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is HDXIDGLTGXGXRE-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(7-3-2-4-8-13)12(16)14-9-5-6-11(14)10-15/h11,15H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 225.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106827905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).