(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate

C21H20F5NO5 — CID 168721948

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate
SMILESO=C(CCOCCNC(=O)OCC1C2CC#CCCC21)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F5NO5/c22-15-16(23)18(25)20(19(26)17(15)24)32-14(28)6-8-30-9-7-27-21(29)31-10-13-11-4-2-1-3-5-12(11)13/h11-13H,2,4-10H2,(H,27,29)
InChIKeyADTZLXNMFOEFPJ-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.47
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate (PubChem CID 168721948) has the molecular formula C21H20F5NO5 and a molecular weight of 461.38 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate
PubChem CID168721948
Molecular FormulaC21H20F5NO5
Molecular Weight461.38 g/mol
Exact Mass461.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate
SMILESO=C(CCOCCNC(=O)OCC1C2CC#CCCC21)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F5NO5/c22-15-16(23)18(25)20(19(26)17(15)24)32-14(28)6-8-30-9-7-27-21(29)31-10-13-11-4-2-1-3-5-12(11)13/h11-13H,2,4-10H2,(H,27,29)
InChIKeyADTZLXNMFOEFPJ-UHFFFAOYSA-N
XLogP3.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
CID 170175803
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121242067
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 137402895
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate
CID 175630380
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
CID 167151238
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
CID 166480186

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate (CID 168721948) is (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate is O=C(CCOCCNC(=O)OCC1C2CC#CCCC21)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate?
The InChIKey is ADTZLXNMFOEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO5/c22-15-16(23)18(25)20(19(26)17(15)24)32-14(28)6-8-30-9-7-27-21(29)31-10-13-11-4-2-1-3-5-12(11)13/h11-13H,2,4-10H2,(H,27,29).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate has a molecular weight of 461.38 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate is sourced from PubChem (CID 168721948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).