ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate

C20H28ClNO3 — CID 23723438

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C20H28ClNO3/c1-5-25-18(24)20(13-15-8-6-9-16(21)12-15)10-7-11-22(14-20)17(23)19(2,3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3
InChIKeyJUNMWRBLMQORKI-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.10
Rot. Bonds4

About ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate (PubChem CID 23723438) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
PubChem CID23723438
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C20H28ClNO3/c1-5-25-18(24)20(13-15-8-6-9-16(21)12-15)10-7-11-22(14-20)17(23)19(2,3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3
InChIKeyJUNMWRBLMQORKI-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate (CID 23723438) is ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
The InChIKey is JUNMWRBLMQORKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-5-25-18(24)20(13-15-8-6-9-16(21)12-15)10-7-11-22(14-20)17(23)19(2,3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate has a molecular weight of 365.90 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 23723438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).