tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C16H30F2N2O5 — CID 76655241

IUPACtert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(CO)CN(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30F2N2O5/c1-15(2,3)24-13(22)19(7)11(10-21)8-20(9-12(17)18)14(23)25-16(4,5)6/h11-12,21H,8-10H2,1-7H3
InChIKeyJJVUUUKLQOHYKA-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 76655241) has the molecular formula C16H30F2N2O5 and a molecular weight of 368.42 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID76655241
Molecular FormulaC16H30F2N2O5
Molecular Weight368.42 g/mol
Exact Mass368.21
IUPAC Nametert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(CO)CN(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30F2N2O5/c1-15(2,3)24-13(22)19(7)11(10-21)8-20(9-12(17)18)14(23)25-16(4,5)6/h11-12,21H,8-10H2,1-7H3
InChIKeyJJVUUUKLQOHYKA-UHFFFAOYSA-N
XLogP2.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 76655241) is tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CN(C(=O)OC(C)(C)C)C(CO)CN(CC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is JJVUUUKLQOHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2O5/c1-15(2,3)24-13(22)19(7)11(10-21)8-20(9-12(17)18)14(23)25-16(4,5)6/h11-12,21H,8-10H2,1-7H3.
What are the key properties of tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 368.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)-N-[3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 76655241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).