(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate

C16H23FN2O2 — CID 174474103

IUPAC(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate
SMILESCCC(C)N1CCN(C(=O)OCc2ccccc2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-13(2)18-8-10-19(11-9-18)16(20)21-12-14-6-4-5-7-15(14)17/h4-7,13H,3,8-12H2,1-2H3
InChIKeyDTDLAIWEPOKPBI-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.88
Rot. Bonds4

About (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate

(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate (PubChem CID 174474103) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate
PubChem CID174474103
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate
SMILESCCC(C)N1CCN(C(=O)OCc2ccccc2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-13(2)18-8-10-19(11-9-18)16(20)21-12-14-6-4-5-7-15(14)17/h4-7,13H,3,8-12H2,1-2H3
InChIKeyDTDLAIWEPOKPBI-UHFFFAOYSA-N
XLogP2.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate (CID 174474103) is (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate is CCC(C)N1CCN(C(=O)OCc2ccccc2F)CC1.
What is the InChIKey of (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate?
The InChIKey is DTDLAIWEPOKPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-13(2)18-8-10-19(11-9-18)16(20)21-12-14-6-4-5-7-15(14)17/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate?
(2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-butan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 174474103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).