tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate

C11H19F2NO2 — CID 170387469

IUPACtert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19F2NO2/c1-7-5-8(9(12)13)14(6-7)10(15)16-11(2,3)4/h7-9H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyOYZQGXKCULEQAO-HTQZYQBOSA-N
MW235.27 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 170387469) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID170387469
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nametert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19F2NO2/c1-7-5-8(9(12)13)14(6-7)10(15)16-11(2,3)4/h7-9H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyOYZQGXKCULEQAO-HTQZYQBOSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate (CID 170387469) is tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](C(F)F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is OYZQGXKCULEQAO-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-7-5-8(9(12)13)14(6-7)10(15)16-11(2,3)4/h7-9H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 235.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(difluoromethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170387469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).