(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C12H19F2N3O3 — CID 174209922

IUPAC(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C12H19F2N3O3/c13-10(14)8-15-4-6-16(7-5-15)11(18)9-2-1-3-17(9)12(19)20/h9-10H,1-8H2,(H,19,20)/t9-/m0/s1
InChIKeyVKHZKRNVNUMKJA-VIFPVBQESA-N
MW291.30 g/mol
LogP0.54
Rot. Bonds3

About (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 174209922) has the molecular formula C12H19F2N3O3 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID174209922
Molecular FormulaC12H19F2N3O3
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C12H19F2N3O3/c13-10(14)8-15-4-6-16(7-5-15)11(18)9-2-1-3-17(9)12(19)20/h9-10H,1-8H2,(H,19,20)/t9-/m0/s1
InChIKeyVKHZKRNVNUMKJA-VIFPVBQESA-N
XLogP0.54
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 174209922) is (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCCN1C(=O)O)N1CCN(CC(F)F)CC1.
What is the InChIKey of (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VKHZKRNVNUMKJA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F2N3O3/c13-10(14)8-15-4-6-16(7-5-15)11(18)9-2-1-3-17(9)12(19)20/h9-10H,1-8H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174209922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).