(2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid

C13H20F2N2O3 — CID 170433900

IUPAC(2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C13H20F2N2O3/c1-3-10-7-16(12(19)20)8(2)6-17(10)11(18)9-4-13(14,15)5-9/h8-10H,3-7H2,1-2H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyQNKSRYAVNVXOPE-WCBMZHEXSA-N
MW290.31 g/mol
LogP2.02
Rot. Bonds2

About (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid

(2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid (PubChem CID 170433900) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid
PubChem CID170433900
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C13H20F2N2O3/c1-3-10-7-16(12(19)20)8(2)6-17(10)11(18)9-4-13(14,15)5-9/h8-10H,3-7H2,1-2H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyQNKSRYAVNVXOPE-WCBMZHEXSA-N
XLogP2.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid (CID 170433900) is (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid is CC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(=O)C1CC(F)(F)C1.
What is the InChIKey of (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid?
The InChIKey is QNKSRYAVNVXOPE-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-3-10-7-16(12(19)20)8(2)6-17(10)11(18)9-4-13(14,15)5-9/h8-10H,3-7H2,1-2H3,(H,19,20)/t8-,10+/m0/s1.
What are the key properties of (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid?
(2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(3,3-difluorocyclobutanecarbonyl)-5-ethyl-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170433900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).