tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate

C19H28FN3O4 — CID 171092725

IUPACtert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cnc2C2(O)CCOCC2)CC1
InChIInChI=1S/C19H28FN3O4/c1-18(2,3)27-17(24)23-8-6-22(7-9-23)15-12-14(20)13-21-16(15)19(25)4-10-26-11-5-19/h12-13,25H,4-11H2,1-3H3
InChIKeySXPXLFAFLPNCFO-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 171092725) has the molecular formula C19H28FN3O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID171092725
Molecular FormulaC19H28FN3O4
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cnc2C2(O)CCOCC2)CC1
InChIInChI=1S/C19H28FN3O4/c1-18(2,3)27-17(24)23-8-6-22(7-9-23)15-12-14(20)13-21-16(15)19(25)4-10-26-11-5-19/h12-13,25H,4-11H2,1-3H3
InChIKeySXPXLFAFLPNCFO-UHFFFAOYSA-N
XLogP2.28
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate (CID 171092725) is tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cnc2C2(O)CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SXPXLFAFLPNCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O4/c1-18(2,3)27-17(24)23-8-6-22(7-9-23)15-12-14(20)13-21-16(15)19(25)4-10-26-11-5-19/h12-13,25H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-(4-hydroxyoxan-4-yl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 171092725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).