(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate

C26H30F5NO5 — CID 175630380

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate
SMILESCC(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC(C)(C)NC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C26H30F5NO5/c1-14(10-11-18(33)37-24-22(30)20(28)19(27)21(29)23(24)31)36-13-26(2,3)32-25(34)35-12-17-15-8-6-4-5-7-9-16(15)17/h14-17H,6-13H2,1-3H3,(H,32,34)
InChIKeyZVRBSTLNMNMZKA-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.42
Rot. Bonds10

About (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate

(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate (PubChem CID 175630380) has the molecular formula C26H30F5NO5 and a molecular weight of 531.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate
PubChem CID175630380
Molecular FormulaC26H30F5NO5
Molecular Weight531.52 g/mol
Exact Mass531.20
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate
SMILESCC(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC(C)(C)NC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C26H30F5NO5/c1-14(10-11-18(33)37-24-22(30)20(28)19(27)21(29)23(24)31)36-13-26(2,3)32-25(34)35-12-17-15-8-6-4-5-7-9-16(15)17/h14-17H,6-13H2,1-3H3,(H,32,34)
InChIKeyZVRBSTLNMNMZKA-UHFFFAOYSA-N
XLogP5.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate
CID 168721948
[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
CID 166663728
(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155069984
[(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
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
CID 139546786
9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
CID 141364069
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
CID 129308847
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) 8-methylnonanoate
CID 147633701
(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid
CID 146817209
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate (CID 175630380) is (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate is CC(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC(C)(C)NC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate?
The InChIKey is ZVRBSTLNMNMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5NO5/c1-14(10-11-18(33)37-24-22(30)20(28)19(27)21(29)23(24)31)36-13-26(2,3)32-25(34)35-12-17-15-8-6-4-5-7-9-16(15)17/h14-17H,6-13H2,1-3H3,(H,32,34).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate?
(2,3,4,5,6-pentafluorophenyl) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate has a molecular weight of 531.52 g/mol, XLogP of 5.42, 10 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) 4-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-2-methylpropoxy]pentanoate is sourced from PubChem (CID 175630380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).