cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H24F2N2O3 — CID 122066254

IUPACcis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CCN1CC(F)F
InChIInChI=1S/C15H24F2N2O3/c1-4-9-7-19(6-5-18(9)8-10(16)17)13(20)11-12(14(21)22)15(11,2)3/h9-12H,4-8H2,1-3H3,(H,21,22)/t9?,11-,12+/m0/s1
InChIKeyFLUNUPSBEOOTQH-CLGJWYQZSA-N
MW318.36 g/mol
LogP1.53
Rot. Bonds5

About cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066254) has the molecular formula C15H24F2N2O3 and a molecular weight of 318.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066254
Molecular FormulaC15H24F2N2O3
Molecular Weight318.36 g/mol
Exact Mass318.18
IUPAC Namecis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CCN1CC(F)F
InChIInChI=1S/C15H24F2N2O3/c1-4-9-7-19(6-5-18(9)8-10(16)17)13(20)11-12(14(21)22)15(11,2)3/h9-12H,4-8H2,1-3H3,(H,21,22)/t9?,11-,12+/m0/s1
InChIKeyFLUNUPSBEOOTQH-CLGJWYQZSA-N
XLogP1.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066254) is cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCC1CN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CCN1CC(F)F.
What is the InChIKey of cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FLUNUPSBEOOTQH-CLGJWYQZSA-N. The full InChI is InChI=1S/C15H24F2N2O3/c1-4-9-7-19(6-5-18(9)8-10(16)17)13(20)11-12(14(21)22)15(11,2)3/h9-12H,4-8H2,1-3H3,(H,21,22)/t9?,11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).