6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C20H36FNO6 — CID 175274626

IUPAC6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCOC(=O)C(CCCF)CCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,25)
InChIKeyOVBWPKWGENQSRF-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.93
Rot. Bonds10

About 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 175274626) has the molecular formula C20H36FNO6 and a molecular weight of 405.51 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID175274626
Molecular FormulaC20H36FNO6
Molecular Weight405.51 g/mol
Exact Mass405.25
IUPAC Name6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCOC(=O)C(CCCF)CCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,25)
InChIKeyOVBWPKWGENQSRF-UHFFFAOYSA-N
XLogP3.93
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 175274626) is 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CCOC(=O)C(CCCF)CCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is OVBWPKWGENQSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,25).
What are the key properties of 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 405.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 175274626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).