tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H25F2NO5 — CID 162756842

IUPACtert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-13(2,3)22-11(20)18(12(21)23-14(4,5)6)10-15(16,17)8-7-9-19/h9H,7-8,10H2,1-6H3
InChIKeyIFPNKNQJAWYCNH-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162756842) has the molecular formula C15H25F2NO5 and a molecular weight of 337.36 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID162756842
Molecular FormulaC15H25F2NO5
Molecular Weight337.36 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-13(2,3)22-11(20)18(12(21)23-14(4,5)6)10-15(16,17)8-7-9-19/h9H,7-8,10H2,1-6H3
InChIKeyIFPNKNQJAWYCNH-UHFFFAOYSA-N
XLogP3.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162756842) is tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC(F)(F)CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IFPNKNQJAWYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO5/c1-13(2,3)22-11(20)18(12(21)23-14(4,5)6)10-15(16,17)8-7-9-19/h9H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 337.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162756842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).