ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate

C20H26ClNO4 — CID 45231554

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C20H26ClNO4/c1-2-26-19(24)20(13-15-3-5-17(21)6-4-15)8-10-22(11-9-20)18(23)16-7-12-25-14-16/h3-6,16H,2,7-14H2,1H3
InChIKeyYYFBOBKHSRIMHB-UHFFFAOYSA-N
MW379.88 g/mol
LogP3.09
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate (PubChem CID 45231554) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
PubChem CID45231554
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C20H26ClNO4/c1-2-26-19(24)20(13-15-3-5-17(21)6-4-15)8-10-22(11-9-20)18(23)16-7-12-25-14-16/h3-6,16H,2,7-14H2,1H3
InChIKeyYYFBOBKHSRIMHB-UHFFFAOYSA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate (CID 45231554) is ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CCOC2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is YYFBOBKHSRIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-2-26-19(24)20(13-15-3-5-17(21)6-4-15)8-10-22(11-9-20)18(23)16-7-12-25-14-16/h3-6,16H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 379.88 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 45231554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).