ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate

C20H27F4N3O4 — CID 155745384

IUPACethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate
SMILESCC.Nc1c(F)c(F)c(C(=O)NCCNC(=O)OC2/C=C\CCC(O)CC2)c(F)c1F
InChIInChI=1S/C18H21F4N3O4.C2H6/c19-12-11(13(20)15(22)16(23)14(12)21)17(27)24-7-8-25-18(28)29-10-4-2-1-3-9(26)5-6-10;1-2/h2,4,9-10,26H,1,3,5-8,23H2,(H,24,27)(H,25,28);1-2H3/b4-2-;
InChIKeyDUKPZQXNBZXDBV-MKHFZPSSSA-N
MW449.45 g/mol
LogP3.17
Rot. Bonds5

About ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate

ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate (PubChem CID 155745384) has the molecular formula C20H27F4N3O4 and a molecular weight of 449.45 g/mol. Its IUPAC name is ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nameethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate
PubChem CID155745384
Molecular FormulaC20H27F4N3O4
Molecular Weight449.45 g/mol
Exact Mass449.19
IUPAC Nameethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate
SMILESCC.Nc1c(F)c(F)c(C(=O)NCCNC(=O)OC2/C=C\CCC(O)CC2)c(F)c1F
InChIInChI=1S/C18H21F4N3O4.C2H6/c19-12-11(13(20)15(22)16(23)14(12)21)17(27)24-7-8-25-18(28)29-10-4-2-1-3-9(26)5-6-10;1-2/h2,4,9-10,26H,1,3,5-8,23H2,(H,24,27)(H,25,28);1-2H3/b4-2-;
InChIKeyDUKPZQXNBZXDBV-MKHFZPSSSA-N
XLogP3.17
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2-hydroxybenzoyl)amino]ethyl]carbamate;methane
CID 155745336
[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458928
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
[(2E)-6-hydroxycyclooct-2-en-1-yl] formate
CID 155745296
[(2E)-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-ethylcarbamate
CID 122495968
[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
[(2Z)-6-(2-oxoethyl)cyclooct-2-en-1-yl] acetate
CID 155421415
N-[3-(2-aminoethoxy)propyl]-2,3,4,5,6-pentafluorobenzamide
CID 106307985
(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
CID 78582603
[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
CID 90184299
methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
CID 177224563
[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 166005351

Frequently Asked Questions

What is the IUPAC name of ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate?
The IUPAC name of ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate (CID 155745384) is ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate.
What is the SMILES notation for ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate?
The canonical SMILES for ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate is CC.Nc1c(F)c(F)c(C(=O)NCCNC(=O)OC2/C=C\CCC(O)CC2)c(F)c1F.
What is the InChIKey of ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate?
The InChIKey is DUKPZQXNBZXDBV-MKHFZPSSSA-N. The full InChI is InChI=1S/C18H21F4N3O4.C2H6/c19-12-11(13(20)15(22)16(23)14(12)21)17(27)24-7-8-25-18(28)29-10-4-2-1-3-9(26)5-6-10;1-2/h2,4,9-10,26H,1,3,5-8,23H2,(H,24,27)(H,25,28);1-2H3/b4-2-;.
What are the key properties of ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate?
ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate has a molecular weight of 449.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate is sourced from PubChem (CID 155745384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).