3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C16H30N2O2 — CID 97127610

IUPAC3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC[C@]1(CO)CCCN(CCC(=O)N2CCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-2-7-16(14-19)8-5-9-17(13-16)12-6-15(20)18-10-3-4-11-18/h19H,2-14H2,1H3/t16-/m0/s1
InChIKeyXGZAIUINPKDVAL-INIZCTEOSA-N
MW282.43 g/mol
LogP1.87
Rot. Bonds6

About 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 97127610) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID97127610
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC[C@]1(CO)CCCN(CCC(=O)N2CCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-2-7-16(14-19)8-5-9-17(13-16)12-6-15(20)18-10-3-4-11-18/h19H,2-14H2,1H3/t16-/m0/s1
InChIKeyXGZAIUINPKDVAL-INIZCTEOSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97132495
2-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-morpholin-4-ylethanone
CID 97152457
2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-morpholin-4-ylethanone
CID 72931753
2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130335
2-[4-[[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130334
3-(3-methyl-3-propylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981801
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
1-[3-[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 97110704
3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
CID 97125742
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
4-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]butanamide
CID 97131483
[(3R)-1-(2-imidazol-1-ylethyl)-3-propylpiperidin-3-yl]methanol
CID 97120592

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 97127610) is 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CCC[C@]1(CO)CCCN(CCC(=O)N2CCCC2)C1.
What is the InChIKey of 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XGZAIUINPKDVAL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-2-7-16(14-19)8-5-9-17(13-16)12-6-15(20)18-10-3-4-11-18/h19H,2-14H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 282.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 97127610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).