methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C16H21F2N2O4+ — CID 8742588

IUPACmethyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H20F2N2O4/c1-23-15(22)11-6-8-20(9-7-11)10-14(21)19-12-2-4-13(5-3-12)24-16(17)18/h2-5,11,16H,6-10H2,1H3,(H,19,21)/p+1
InChIKeyOVWXFLUBEGUIMX-UHFFFAOYSA-O
MW343.35 g/mol
LogP0.69
Rot. Bonds6

About methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8742588) has the molecular formula C16H21F2N2O4+ and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8742588
Molecular FormulaC16H21F2N2O4+
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Namemethyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H20F2N2O4/c1-23-15(22)11-6-8-20(9-7-11)10-14(21)19-12-2-4-13(5-3-12)24-16(17)18/h2-5,11,16H,6-10H2,1H3,(H,19,21)/p+1
InChIKeyOVWXFLUBEGUIMX-UHFFFAOYSA-O
XLogP0.69
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930997
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758902
N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545287
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447
2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8558326
3-(cyclopropylamino)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 54924821

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8742588) is methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is OVWXFLUBEGUIMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20F2N2O4/c1-23-15(22)11-6-8-20(9-7-11)10-14(21)19-12-2-4-13(5-3-12)24-16(17)18/h2-5,11,16H,6-10H2,1H3,(H,19,21)/p+1.
What are the key properties of methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8742588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).