tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid

C15H27N3O4 — CID 134519696

IUPACtert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid
SMILESCCC(C(=O)N1CC(=O)NC(C)(C)C1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-7-10(18(13(21)22)14(2,3)4)12(20)17-8-11(19)16-15(5,6)9-17/h10H,7-9H2,1-6H3,(H,16,19)(H,21,22)
InChIKeyPKBRQOBXGDZLGK-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid

tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid (PubChem CID 134519696) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid
PubChem CID134519696
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid
SMILESCCC(C(=O)N1CC(=O)NC(C)(C)C1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-7-10(18(13(21)22)14(2,3)4)12(20)17-8-11(19)16-15(5,6)9-17/h10H,7-9H2,1-6H3,(H,16,19)(H,21,22)
InChIKeyPKBRQOBXGDZLGK-UHFFFAOYSA-N
XLogP1.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid (CID 134519696) is tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid is CCC(C(=O)N1CC(=O)NC(C)(C)C1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid?
The InChIKey is PKBRQOBXGDZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-7-10(18(13(21)22)14(2,3)4)12(20)17-8-11(19)16-15(5,6)9-17/h10H,7-9H2,1-6H3,(H,16,19)(H,21,22).
What are the key properties of tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid?
tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid has a molecular weight of 313.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3,3-dimethyl-5-oxopiperazin-1-yl)-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 134519696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).