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

C14H24F3NO4 — CID 11638445

IUPACtert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate
SMILESC[C@@H]([C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C14H24F3NO4/c1-8(14(15,16)17)10(9-7-20-13(5,6)21-9)18-11(19)22-12(2,3)4/h8-10H,7H2,1-6H3,(H,18,19)/t8-,9+,10+/m0/s1
InChIKeyZUFVWOUVYHLSAC-IVZWLZJFSA-N
MW327.34 g/mol
LogP3.23
Rot. Bonds3

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

tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate (PubChem CID 11638445) has the molecular formula C14H24F3NO4 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate
PubChem CID11638445
Molecular FormulaC14H24F3NO4
Molecular Weight327.34 g/mol
Exact Mass327.17
IUPAC Nametert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate
SMILESC[C@@H]([C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C14H24F3NO4/c1-8(14(15,16)17)10(9-7-20-13(5,6)21-9)18-11(19)22-12(2,3)4/h8-10H,7H2,1-6H3,(H,18,19)/t8-,9+,10+/m0/s1
InChIKeyZUFVWOUVYHLSAC-IVZWLZJFSA-N
XLogP3.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate (CID 11638445) is tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate is C[C@@H]([C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate?
The InChIKey is ZUFVWOUVYHLSAC-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H24F3NO4/c1-8(14(15,16)17)10(9-7-20-13(5,6)21-9)18-11(19)22-12(2,3)4/h8-10H,7H2,1-6H3,(H,18,19)/t8-,9+,10+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate?
tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3,3-trifluoro-2-methylpropyl]carbamate is sourced from PubChem (CID 11638445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).