tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate

C17H32FN3O2 — CID 165136898

IUPACtert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESC[C@H]1CNCCN1CCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32FN3O2/c1-14-13-19-8-12-20(14)9-5-17(18)6-10-21(11-7-17)15(22)23-16(2,3)4/h14,19H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyFZQCLMQSCPHNFD-AWEZNQCLSA-N
MW329.46 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 165136898) has the molecular formula C17H32FN3O2 and a molecular weight of 329.46 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID165136898
Molecular FormulaC17H32FN3O2
Molecular Weight329.46 g/mol
Exact Mass329.25
IUPAC Nametert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESC[C@H]1CNCCN1CCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32FN3O2/c1-14-13-19-8-12-20(14)9-5-17(18)6-10-21(11-7-17)15(22)23-16(2,3)4/h14,19H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyFZQCLMQSCPHNFD-AWEZNQCLSA-N
XLogP2.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 165136898) is tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate is C[C@H]1CNCCN1CCC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is FZQCLMQSCPHNFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H32FN3O2/c1-14-13-19-8-12-20(14)9-5-17(18)6-10-21(11-7-17)15(22)23-16(2,3)4/h14,19H,5-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 329.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 165136898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).