2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate

C17H33N3O3 — CID 163940579

IUPAC2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(CCC(=O)N(C)C(C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-14(2)13-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18(6)17(3,4)5/h14H,7-13H2,1-6H3
InChIKeyRQQCJMLBGSLIIC-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.04
Rot. Bonds5

About 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate

2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 163940579) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate
PubChem CID163940579
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(CCC(=O)N(C)C(C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-14(2)13-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18(6)17(3,4)5/h14H,7-13H2,1-6H3
InChIKeyRQQCJMLBGSLIIC-UHFFFAOYSA-N
XLogP2.04
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate (CID 163940579) is 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(CCC(=O)N(C)C(C)(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is RQQCJMLBGSLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-14(2)13-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18(6)17(3,4)5/h14H,7-13H2,1-6H3.
What are the key properties of 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[tert-butyl(methyl)amino]-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 163940579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).