ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate

C17H19F4N3O5 — CID 3447759

IUPACethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)CC1
InChIInChI=1S/C17H19F4N3O5/c1-2-27-15(26)24-7-5-10(6-8-24)22-14(25)23-11-3-4-13-12(9-11)16(18,19)29-17(20,21)28-13/h3-4,9-10H,2,5-8H2,1H3,(H2,22,23,25)
InChIKeyLOPDAKZBGANOQB-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.44
Rot. Bonds3

About ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate

ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate (PubChem CID 3447759) has the molecular formula C17H19F4N3O5 and a molecular weight of 421.35 g/mol. Its IUPAC name is ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate
PubChem CID3447759
Molecular FormulaC17H19F4N3O5
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Nameethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)CC1
InChIInChI=1S/C17H19F4N3O5/c1-2-27-15(26)24-7-5-10(6-8-24)22-14(25)23-11-3-4-13-12(9-11)16(18,19)29-17(20,21)28-13/h3-4,9-10H,2,5-8H2,1H3,(H2,22,23,25)
InChIKeyLOPDAKZBGANOQB-UHFFFAOYSA-N
XLogP3.44
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
ethyl 4-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108865690
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 4-[(3-iodophenyl)carbamoylamino]piperidine-1-carboxylate
CID 5146893
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
ethyl 4-[[4-[2-(diethylamino)ethyl]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 119049002
ethyl 4-[(2,6-dichloro-4-pyridinyl)carbamoylamino]piperidine-1-carboxylate
CID 23876750
ethyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]piperidine-1-carboxylate
CID 72888952
ethyl 4-[(4-oxochromen-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 72861714
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003787
4-(oxolane-2-carbonyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 4983411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate (CID 3447759) is ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)CC1.
What is the InChIKey of ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate?
The InChIKey is LOPDAKZBGANOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O5/c1-2-27-15(26)24-7-5-10(6-8-24)22-14(25)23-11-3-4-13-12(9-11)16(18,19)29-17(20,21)28-13/h3-4,9-10H,2,5-8H2,1H3,(H2,22,23,25).
What are the key properties of ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate has a molecular weight of 421.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3447759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).