tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate

C19H32F2N2O4 — CID 86742035

IUPACtert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate
SMILESC=CC(CCC(F)(F)C(C=C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32F2N2O4/c1-9-13(22-15(24)26-17(3,4)5)11-12-19(20,21)14(10-2)23-16(25)27-18(6,7)8/h9-10,13-14H,1-2,11-12H2,3-8H3,(H,22,24)(H,23,25)
InChIKeyXBGICZGBIOXGOV-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.56
Rot. Bonds8

About tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate

tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate (PubChem CID 86742035) has the molecular formula C19H32F2N2O4 and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate
PubChem CID86742035
Molecular FormulaC19H32F2N2O4
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Nametert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate
SMILESC=CC(CCC(F)(F)C(C=C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32F2N2O4/c1-9-13(22-15(24)26-17(3,4)5)11-12-19(20,21)14(10-2)23-16(25)27-18(6,7)8/h9-10,13-14H,1-2,11-12H2,3-8H3,(H,22,24)(H,23,25)
InChIKeyXBGICZGBIOXGOV-UHFFFAOYSA-N
XLogP4.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate (CID 86742035) is tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate is C=CC(CCC(F)(F)C(C=C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate?
The InChIKey is XBGICZGBIOXGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N2O4/c1-9-13(22-15(24)26-17(3,4)5)11-12-19(20,21)14(10-2)23-16(25)27-18(6,7)8/h9-10,13-14H,1-2,11-12H2,3-8H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate?
tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate has a molecular weight of 390.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,6-difluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]nona-1,8-dien-3-yl]carbamate is sourced from PubChem (CID 86742035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).