3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one

C16H30N2O2 — CID 124996744

IUPAC3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCC2CCCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-17(2)12-16(20)10-11-18(13-16)15(19)9-8-14-6-4-3-5-7-14/h14,20H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyQVIZBZVEDHLLNT-INIZCTEOSA-N
MW282.43 g/mol
LogP1.87
Rot. Bonds5

About 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one

3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 124996744) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID124996744
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCC2CCCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-17(2)12-16(20)10-11-18(13-16)15(19)9-8-14-6-4-3-5-7-14/h14,20H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyQVIZBZVEDHLLNT-INIZCTEOSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 125012347
1-(3-cyclohexylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144756
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 110108798
3-cyclohexyl-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 90510415
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 110108761
N-[2-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 124980188
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 56910649
4-cyclohexyl-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707393
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119743478
3-(1-acetylpiperidin-4-yl)-1-(2-azaspiro[5.6]dodecan-2-yl)propan-1-one
CID 71926235
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
CID 95720649
2-cyclopentyl-1-[(3R)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 125015288

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 124996744) is 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one is CN(C)C[C@@]1(O)CCN(C(=O)CCC2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is QVIZBZVEDHLLNT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-17(2)12-16(20)10-11-18(13-16)15(19)9-8-14-6-4-3-5-7-14/h14,20H,3-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 282.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124996744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).