cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C11H15F3N2O3 — CID 93320915

IUPACcis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)6-15-1-3-16(4-2-15)9(17)7-5-8(7)10(18)19/h7-8H,1-6H2,(H,18,19)/t7-,8+/m1/s1
InChIKeyHWNROHUTQMNFKK-SFYZADRCSA-N
MW280.25 g/mol
LogP0.41
Rot. Bonds3

About cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 93320915) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID93320915
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Namecis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)6-15-1-3-16(4-2-15)9(17)7-5-8(7)10(18)19/h7-8H,1-6H2,(H,18,19)/t7-,8+/m1/s1
InChIKeyHWNROHUTQMNFKK-SFYZADRCSA-N
XLogP0.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 93320915) is cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is HWNROHUTQMNFKK-SFYZADRCSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c12-11(13,14)6-15-1-3-16(4-2-15)9(17)7-5-8(7)10(18)19/h7-8H,1-6H2,(H,18,19)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93320915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).