tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate

C20H37N3O4 — CID 71130832

IUPACtert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCCC(CC(C)C)(N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H37N3O4/c1-16(2)14-20(8-7-9-22(15-20)17(24)26-6)23-12-10-21(11-13-23)18(25)27-19(3,4)5/h16H,7-15H2,1-6H3
InChIKeyIPVGDTNVNIKKBY-UHFFFAOYSA-N
MW383.53 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 71130832) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate
PubChem CID71130832
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Nametert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCCC(CC(C)C)(N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H37N3O4/c1-16(2)14-20(8-7-9-22(15-20)17(24)26-6)23-12-10-21(11-13-23)18(25)27-19(3,4)5/h16H,7-15H2,1-6H3
InChIKeyIPVGDTNVNIKKBY-UHFFFAOYSA-N
XLogP3.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate (CID 71130832) is tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate is COC(=O)N1CCCC(CC(C)C)(N2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is IPVGDTNVNIKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-16(2)14-20(8-7-9-22(15-20)17(24)26-6)23-12-10-21(11-13-23)18(25)27-19(3,4)5/h16H,7-15H2,1-6H3.
What are the key properties of tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71130832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).