ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate

C17H22F2N2O3 — CID 739948

IUPACethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N2O3/c1-2-24-17(23)12-5-8-21(9-6-12)10-7-16(22)20-13-3-4-14(18)15(19)11-13/h3-4,11-12H,2,5-10H2,1H3,(H,20,22)
InChIKeyHJCKSXVTNQDGGU-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.57
Rot. Bonds6

About ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 739948) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
PubChem CID739948
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nameethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N2O3/c1-2-24-17(23)12-5-8-21(9-6-12)10-7-16(22)20-13-3-4-14(18)15(19)11-13/h3-4,11-12H,2,5-10H2,1H3,(H,20,22)
InChIKeyHJCKSXVTNQDGGU-UHFFFAOYSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
N-(3,4-difluorophenyl)-3-(4-hydroxypiperidin-1-yl)propanamide
CID 30101240
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-4-carboxylate
CID 24588628
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
CID 90483657
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
N-(3,4-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 719526
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
N-(3-amino-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 16778601
N-(5-chloro-2-pyridinyl)-1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 56525544
N-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 3145276

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate (CID 739948) is ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is HJCKSXVTNQDGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-2-24-17(23)12-5-8-21(9-6-12)10-7-16(22)20-13-3-4-14(18)15(19)11-13/h3-4,11-12H,2,5-10H2,1H3,(H,20,22).
What are the key properties of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 739948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).