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

C16H30FN3O2 — CID 165137008

IUPACtert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CNCCN1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30FN3O2/c1-13-11-18-7-10-20(13)12-16(17)5-8-19(9-6-16)14(21)22-15(2,3)4/h13,18H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyVANROEIGSYEGGN-ZDUSSCGKSA-N
MW315.43 g/mol
LogP2.02
Rot. Bonds2

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

tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 165137008) has the molecular formula C16H30FN3O2 and a molecular weight of 315.43 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID165137008
Molecular FormulaC16H30FN3O2
Molecular Weight315.43 g/mol
Exact Mass315.23
IUPAC Nametert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CNCCN1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30FN3O2/c1-13-11-18-7-10-20(13)12-16(17)5-8-19(9-6-16)14(21)22-15(2,3)4/h13,18H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyVANROEIGSYEGGN-ZDUSSCGKSA-N
XLogP2.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 52.02
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-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate (CID 165137008) is tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate is C[C@H]1CNCCN1CC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VANROEIGSYEGGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30FN3O2/c1-13-11-18-7-10-20(13)12-16(17)5-8-19(9-6-16)14(21)22-15(2,3)4/h13,18H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 315.43 g/mol, XLogP of 2.02, 2 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-[[(2S)-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 165137008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).