methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate

C17H22ClNO4 — CID 108754829

IUPACmethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNO4/c1-17(2,23-14-8-6-13(18)7-9-14)16(21)19-10-4-5-12(11-19)15(20)22-3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyZXEMLWDACHHMSC-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.91
Rot. Bonds4

About methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate

methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate (PubChem CID 108754829) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
PubChem CID108754829
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Namemethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNO4/c1-17(2,23-14-8-6-13(18)7-9-14)16(21)19-10-4-5-12(11-19)15(20)22-3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyZXEMLWDACHHMSC-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 60607238
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidine-3-carboxamide
CID 56813709
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 114680050
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-4-carboxamide
CID 754662
methyl 1-(2-hydroxy-2-methylpropanoyl)piperidine-3-carboxylate
CID 103430283
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 167632774
2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178554
2-(4-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 25474118
2-(4-chlorophenoxy)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90639127
2-(4-chlorophenoxy)-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 2937910

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate (CID 108754829) is methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
The InChIKey is ZXEMLWDACHHMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-17(2,23-14-8-6-13(18)7-9-14)16(21)19-10-4-5-12(11-19)15(20)22-3/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 108754829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).