(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C17H21F4NO4 — CID 22598993

IUPAC(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H21F4NO4/c1-17(2,3)26-16(24)22-8-6-4-5-7-12(23)25-15-13(20)10(18)9-11(19)14(15)21/h9H,4-8H2,1-3H3,(H,22,24)
InChIKeyARJKLMNACWZSFB-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.23
Rot. Bonds7

About (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 22598993) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID22598993
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H21F4NO4/c1-17(2,3)26-16(24)22-8-6-4-5-7-12(23)25-15-13(20)10(18)9-11(19)14(15)21/h9H,4-8H2,1-3H3,(H,22,24)
InChIKeyARJKLMNACWZSFB-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 86613077
(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate
CID 170630566
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
CID 121327582
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate
CID 165406958
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 22598993) is (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ARJKLMNACWZSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO4/c1-17(2,3)26-16(24)22-8-6-4-5-7-12(23)25-15-13(20)10(18)9-11(19)14(15)21/h9H,4-8H2,1-3H3,(H,22,24).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 379.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 22598993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).