1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone

C21H26N2O2 — CID 50972022

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H26N2O2/c24-20-14-23(21(25)15-22-10-3-4-11-22)12-9-19(20)18-8-7-16-5-1-2-6-17(16)13-18/h1-2,5-8,13,19-20,24H,3-4,9-12,14-15H2/t19-,20+/m0/s1
InChIKeyJKEUFZCHFOONDJ-VQTJNVASSA-N
MW338.45 g/mol
LogP2.61
Rot. Bonds3

About 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 50972022) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID50972022
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H26N2O2/c24-20-14-23(21(25)15-22-10-3-4-11-22)12-9-19(20)18-8-7-16-5-1-2-6-17(16)13-18/h1-2,5-8,13,19-20,24H,3-4,9-12,14-15H2/t19-,20+/m0/s1
InChIKeyJKEUFZCHFOONDJ-VQTJNVASSA-N
XLogP2.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 50958250
(3S*,4S*)-4-(2-naphthyl)-1-(piperazin-1-ylacetyl)piperidin-3-ol
CID 50960104
(3S*,4S*)-4-(2-naphthyl)-1-(3-pyrrolidin-1-ylpropanoyl)piperidin-3-ol
CID 50965612
(3S*,4S*)-1-(3-isoxazolidin-2-ylpropanoyl)-4-(2-naphthyl)piperidin-3-ol
CID 50973477
(3S*,4S*)-3-hydroxy-N,N-dimethyl-4-(2-naphthyl)piperidine-1-carboxamide
CID 56708528
(3S*,4S*)-4-(2-naphthyl)-1-propionylpiperidin-3-ol
CID 56715170
1-[4-[(2S)-2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-oxobutyl]pyrrolidin-2-one
CID 25365144
(3S*,4S*)-1-(2,2-difluorobutanoyl)-4-(2-naphthyl)piperidin-3-ol
CID 50949482
(3S*,4S*)-4-(2-naphthyl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-ol
CID 50963948
1-{2-[2-(1-Naphthylmethyl)-4-morpholinyl]-2-oxoethyl}-2-pyrrolidinone
CID 45187482
(3S*,4S*)-1-methyl-4-(2-naphthyl)piperidin-3-ol
CID 50955833
(3S*,4S*)-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol
CID 50960730

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 50972022) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is JKEUFZCHFOONDJ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-20-14-23(21(25)15-22-10-3-4-11-22)12-9-19(20)18-8-7-16-5-1-2-6-17(16)13-18/h1-2,5-8,13,19-20,24H,3-4,9-12,14-15H2/t19-,20+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 338.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 50972022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).