(2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H23F2NO4 — CID 91360471

IUPAC(2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-11(2,3)14(9(18)19)7-13(15,16)8-17(14)10(20)21-12(4,5)6/h7-8H2,1-6H3,(H,18,19)/t14-/m0/s1
InChIKeyOGBCUHSJYVVTLY-AWEZNQCLSA-N
MW307.34 g/mol
LogP3.13
Rot. Bonds1

About (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91360471) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID91360471
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name(2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-11(2,3)14(9(18)19)7-13(15,16)8-17(14)10(20)21-12(4,5)6/h7-8H2,1-6H3,(H,18,19)/t14-/m0/s1
InChIKeyOGBCUHSJYVVTLY-AWEZNQCLSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91360471) is (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)(F)C[C@]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OGBCUHSJYVVTLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-11(2,3)14(9(18)19)7-13(15,16)8-17(14)10(20)21-12(4,5)6/h7-8H2,1-6H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91360471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).