tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

C16H23FN2O2 — CID 20599017

IUPACtert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C16H23FN2O2/c1-11-9-12(17)5-6-13(11)14-10-19(8-7-18-14)15(20)21-16(2,3)4/h5-6,9,14,18H,7-8,10H2,1-4H3/t14-/m1/s1
InChIKeyHNANBASYQSIBDD-CQSZACIVSA-N
MW294.37 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 20599017) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
PubChem CID20599017
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C16H23FN2O2/c1-11-9-12(17)5-6-13(11)14-10-19(8-7-18-14)15(20)21-16(2,3)4/h5-6,9,14,18H,7-8,10H2,1-4H3/t14-/m1/s1
InChIKeyHNANBASYQSIBDD-CQSZACIVSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (CID 20599017) is tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is HNANBASYQSIBDD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11-9-12(17)5-6-13(11)14-10-19(8-7-18-14)15(20)21-16(2,3)4/h5-6,9,14,18H,7-8,10H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 20599017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).