tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate

C17H29F2NO6 — CID 130199060

IUPACtert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COCC[C@H]1OCCC(C)(F)F
InChIInChI=1S/C17H29F2NO6/c1-11-13(24-9-7-17(5,18)19)6-8-23-10-12(14(21)25-11)20-15(22)26-16(2,3)4/h11-13H,6-10H2,1-5H3,(H,20,22)/t11-,12-,13+/m0/s1
InChIKeyZQRFOEDLTOEIAL-RWMBFGLXSA-N
MW381.42 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate (PubChem CID 130199060) has the molecular formula C17H29F2NO6 and a molecular weight of 381.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
PubChem CID130199060
Molecular FormulaC17H29F2NO6
Molecular Weight381.42 g/mol
Exact Mass381.20
IUPAC Nametert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COCC[C@H]1OCCC(C)(F)F
InChIInChI=1S/C17H29F2NO6/c1-11-13(24-9-7-17(5,18)19)6-8-23-10-12(14(21)25-11)20-15(22)26-16(2,3)4/h11-13H,6-10H2,1-5H3,(H,20,22)/t11-,12-,13+/m0/s1
InChIKeyZQRFOEDLTOEIAL-RWMBFGLXSA-N
XLogP2.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate (CID 130199060) is tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COCC[C@H]1OCCC(C)(F)F.
What is the InChIKey of tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
The InChIKey is ZQRFOEDLTOEIAL-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H29F2NO6/c1-11-13(24-9-7-17(5,18)19)6-8-23-10-12(14(21)25-11)20-15(22)26-16(2,3)4/h11-13H,6-10H2,1-5H3,(H,20,22)/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate has a molecular weight of 381.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 130199060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).