tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate

C14H24F3NO4 — CID 23729625

IUPACtert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24F3NO4/c1-12(2,3)22-11(19)18-9(6-7-14(15,16)17)10-8-20-13(4,5)21-10/h9-10H,6-8H2,1-5H3,(H,18,19)/t9-,10+/m0/s1
InChIKeyULBAZSABWYYUIK-VHSXEESVSA-N
MW327.34 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate

tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate (PubChem CID 23729625) has the molecular formula C14H24F3NO4 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate
PubChem CID23729625
Molecular FormulaC14H24F3NO4
Molecular Weight327.34 g/mol
Exact Mass327.17
IUPAC Nametert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24F3NO4/c1-12(2,3)22-11(19)18-9(6-7-14(15,16)17)10-8-20-13(4,5)21-10/h9-10H,6-8H2,1-5H3,(H,18,19)/t9-,10+/m0/s1
InChIKeyULBAZSABWYYUIK-VHSXEESVSA-N
XLogP3.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate (CID 23729625) is tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate?
The InChIKey is ULBAZSABWYYUIK-VHSXEESVSA-N. The full InChI is InChI=1S/C14H24F3NO4/c1-12(2,3)22-11(19)18-9(6-7-14(15,16)17)10-8-20-13(4,5)21-10/h9-10H,6-8H2,1-5H3,(H,18,19)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate?
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobutyl]carbamate is sourced from PubChem (CID 23729625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).