(2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H19F2NO4 — CID 67300262

IUPAC(2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(F)F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-6-7(8(13)14)5-12(15,4)9(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)/t7-,12+/m1/s1
InChIKeyOONZVHGGLPGKJK-KRTXAFLBSA-N
MW279.28 g/mol
LogP2.35
Rot. Bonds2

About (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67300262) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67300262
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name(2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(F)F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-6-7(8(13)14)5-12(15,4)9(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)/t7-,12+/m1/s1
InChIKeyOONZVHGGLPGKJK-KRTXAFLBSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67300262) is (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(F)F)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OONZVHGGLPGKJK-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-6-7(8(13)14)5-12(15,4)9(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)/t7-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(difluoromethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67300262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).