methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate

C16H31N3O2 — CID 137444288

IUPACmethyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)19-7-5-14(6-8-19)13-17-9-11-18(12-10-17)15(20)21-4/h14H,5-13H2,1-4H3
InChIKeyBWGMTJSBVJDQRZ-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.88
Rot. Bonds2

About methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate

methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 137444288) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate
PubChem CID137444288
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)19-7-5-14(6-8-19)13-17-9-11-18(12-10-17)15(20)21-4/h14H,5-13H2,1-4H3
InChIKeyBWGMTJSBVJDQRZ-UHFFFAOYSA-N
XLogP1.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate (CID 137444288) is methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is BWGMTJSBVJDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)19-7-5-14(6-8-19)13-17-9-11-18(12-10-17)15(20)21-4/h14H,5-13H2,1-4H3.
What are the key properties of methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137444288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).