ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate

C24H29NO4 — CID 150642644

IUPACethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H29NO4/c1-2-28-23(27)17-21(26)18-25-15-13-22(14-16-25)29-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,22,24H,2,13-18H2,1H3
InChIKeyJAFXEJYUATYESB-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.78
Rot. Bonds9

About ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate

ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate (PubChem CID 150642644) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
PubChem CID150642644
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nameethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H29NO4/c1-2-28-23(27)17-21(26)18-25-15-13-22(14-16-25)29-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,22,24H,2,13-18H2,1H3
InChIKeyJAFXEJYUATYESB-UHFFFAOYSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
ethyl 3-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]propanoate
CID 10069658
ethyl 2-(4-benzhydryloxypiperidin-1-yl)propanoate;hydrochloride
CID 70366449
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
ethyl 4-[(4-ethoxyphenyl)-phenylmethoxy]piperidine-1-carboxylate
CID 10385289
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276
ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate
CID 161206861
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
1-amino-3-(4-benzhydryloxypiperidin-1-yl)propan-2-ol
CID 22989280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate (CID 150642644) is ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate?
The InChIKey is JAFXEJYUATYESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-2-28-23(27)17-21(26)18-25-15-13-22(14-16-25)29-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,22,24H,2,13-18H2,1H3.
What are the key properties of ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate?
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate has a molecular weight of 395.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 150642644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).