1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one

C20H27NO4 — CID 56717051

IUPAC1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C20H27NO4/c22-17-12-21(20(23)8-5-14-3-1-2-4-14)10-9-16(17)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,22H,1-5,8-10,12-13H2/t16-,17+/m0/s1
InChIKeyBJKXCVDTRCJCLJ-DLBZAZTESA-N
MW345.44 g/mol
LogP3.06
Rot. Bonds4

About 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one

1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 56717051) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID56717051
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C20H27NO4/c22-17-12-21(20(23)8-5-14-3-1-2-4-14)10-9-16(17)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,22H,1-5,8-10,12-13H2/t16-,17+/m0/s1
InChIKeyBJKXCVDTRCJCLJ-DLBZAZTESA-N
XLogP3.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one with MolForge

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Related Compounds

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
3-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56713225
2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 50963039
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 50983950
1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55917098
(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
CID 50965232
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 72941363
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 50957972

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one (CID 56717051) is 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is BJKXCVDTRCJCLJ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27NO4/c22-17-12-21(20(23)8-5-14-3-1-2-4-14)10-9-16(17)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,22H,1-5,8-10,12-13H2/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one?
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 345.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 56717051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).