tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate

C16H31N3O3 — CID 58393373

IUPACtert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate
SMILESCN1CCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O3/c1-15(2,3)22-14(20)19-7-5-16(21,6-8-19)13-18-11-9-17(4)10-12-18/h21H,5-13H2,1-4H3
InChIKeyLQQFTXHXVKOLPB-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.00
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 58393373) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID58393373
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate
SMILESCN1CCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O3/c1-15(2,3)22-14(20)19-7-5-16(21,6-8-19)13-18-11-9-17(4)10-12-18/h21H,5-13H2,1-4H3
InChIKeyLQQFTXHXVKOLPB-UHFFFAOYSA-N
XLogP1.00
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate (CID 58393373) is tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate is CN1CCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is LQQFTXHXVKOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-15(2,3)22-14(20)19-7-5-16(21,6-8-19)13-18-11-9-17(4)10-12-18/h21H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58393373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).