tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate

C14H24F3NO4 — CID 101444709

IUPACtert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
SMILESC[C@H]([C@@H]1OC(C)(C)O[C@@H]1CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H24F3NO4/c1-8(14(15,16)17)10-9(20-13(5,6)21-10)7-18-11(19)22-12(2,3)4/h8-10H,7H2,1-6H3,(H,18,19)/t8-,9-,10+/m1/s1
InChIKeyGIIHCNYUMPGJBD-BBBLOLIVSA-N
MW327.34 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate

tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate (PubChem CID 101444709) has the molecular formula C14H24F3NO4 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
PubChem CID101444709
Molecular FormulaC14H24F3NO4
Molecular Weight327.34 g/mol
Exact Mass327.17
IUPAC Nametert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
SMILESC[C@H]([C@@H]1OC(C)(C)O[C@@H]1CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H24F3NO4/c1-8(14(15,16)17)10-9(20-13(5,6)21-10)7-18-11(19)22-12(2,3)4/h8-10H,7H2,1-6H3,(H,18,19)/t8-,9-,10+/m1/s1
InChIKeyGIIHCNYUMPGJBD-BBBLOLIVSA-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

Analyze tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate with MolForge

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Related Compounds

CID 11638445
CID 11638445
CID 23729625
CID 23729625
CID 23729626
CID 23729626
CID 103840652
CID 103840652
CID 58158394
CID 58158394
CID 54594991
CID 54594991
CID 95396445
CID 95396445
CID 95396446
CID 95396446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate (CID 101444709) is tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate is C[C@H]([C@@H]1OC(C)(C)O[C@@H]1CNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
The InChIKey is GIIHCNYUMPGJBD-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H24F3NO4/c1-8(14(15,16)17)10-9(20-13(5,6)21-10)7-18-11(19)22-12(2,3)4/h8-10H,7H2,1-6H3,(H,18,19)/t8-,9-,10+/m1/s1.
What are the key properties of tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
tert-butyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]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-[[(4R,5S)-2,2-dimethyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate is sourced from PubChem (CID 101444709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).