ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate

C17H21ClFNO4 — CID 86921483

IUPACethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H21ClFNO4/c1-3-23-17(22)12-5-4-8-20(10-12)16(21)11(2)24-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyXHBFDSOEBZWJLT-UHFFFAOYSA-N
MW357.81 g/mol
LogP3.05
Rot. Bonds5

About ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate

ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate (PubChem CID 86921483) has the molecular formula C17H21ClFNO4 and a molecular weight of 357.81 g/mol. Its IUPAC name is ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
PubChem CID86921483
Molecular FormulaC17H21ClFNO4
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Nameethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H21ClFNO4/c1-3-23-17(22)12-5-4-8-20(10-12)16(21)11(2)24-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyXHBFDSOEBZWJLT-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
2-(2-chloro-4-fluorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023883
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111562005
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 124695068
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate (CID 86921483) is ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(F)cc2Cl)C1.
What is the InChIKey of ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate?
The InChIKey is XHBFDSOEBZWJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO4/c1-3-23-17(22)12-5-4-8-20(10-12)16(21)11(2)24-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate has a molecular weight of 357.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 86921483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).