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

C14H21F3N2O3 — CID 154866779

IUPACcis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCC1(C)CN(CC(F)(F)F)CCN1C(=O)[C@@H]1CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21F3N2O3/c1-13(2)7-18(8-14(15,16)17)5-6-19(13)11(20)9-3-4-10(9)12(21)22/h9-10H,3-8H2,1-2H3,(H,21,22)/t9-,10+/m1/s1
InChIKeyRRFKVYHNTAHRFQ-ZJUUUORDSA-N
MW322.33 g/mol
LogP1.58
Rot. Bonds3

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

cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 154866779) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID154866779
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Namecis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCC1(C)CN(CC(F)(F)F)CCN1C(=O)[C@@H]1CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21F3N2O3/c1-13(2)7-18(8-14(15,16)17)5-6-19(13)11(20)9-3-4-10(9)12(21)22/h9-10H,3-8H2,1-2H3,(H,21,22)/t9-,10+/m1/s1
InChIKeyRRFKVYHNTAHRFQ-ZJUUUORDSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.58
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-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 154866779) is cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is CC1(C)CN(CC(F)(F)F)CCN1C(=O)[C@@H]1CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is RRFKVYHNTAHRFQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c1-13(2)7-18(8-14(15,16)17)5-6-19(13)11(20)9-3-4-10(9)12(21)22/h9-10H,3-8H2,1-2H3,(H,21,22)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
cis-(1S,2R)-2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 1.58, 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-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154866779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).