cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate

C19H25NO3 — CID 86337278

IUPACcis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)[C@@H](C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H25NO3/c1-23-19(22)16-11-17(18(21)12-16)15-7-9-20(10-8-15)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyWEDIPOXVBQRMIU-DLBZAZTESA-N
MW315.41 g/mol
LogP2.67
Rot. Bonds4

About cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate

cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate (PubChem CID 86337278) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate
PubChem CID86337278
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namecis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)[C@@H](C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H25NO3/c1-23-19(22)16-11-17(18(21)12-16)15-7-9-20(10-8-15)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyWEDIPOXVBQRMIU-DLBZAZTESA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate
CID 72942383
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531710
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl (2S,4R)-1-benzyl-2-cyclopropylpiperidine-4-carboxylate
CID 176650201
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate (CID 86337278) is cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1CC(=O)[C@@H](C2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate?
The InChIKey is WEDIPOXVBQRMIU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25NO3/c1-23-19(22)16-11-17(18(21)12-16)15-7-9-20(10-8-15)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate?
cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 86337278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).