1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate

C14H22N2O4 — CID 87262809

IUPAC1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCN(C2C3COCC32)C(=O)C1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)16(13(18)19)5-4-15(11(17)6-16)12-9-7-20-8-10(9)12/h9-10,12H,4-8H2,1-3H3
InChIKeyDVLXJLLDCUQCKL-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.57
Rot. Bonds1

About 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate

1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate (PubChem CID 87262809) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate
PubChem CID87262809
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCN(C2C3COCC32)C(=O)C1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)16(13(18)19)5-4-15(11(17)6-16)12-9-7-20-8-10(9)12/h9-10,12H,4-8H2,1-3H3
InChIKeyDVLXJLLDCUQCKL-UHFFFAOYSA-N
XLogP-0.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate?
The IUPAC name of 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate (CID 87262809) is 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate.
What is the SMILES notation for 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate?
The canonical SMILES for 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCN(C2C3COCC32)C(=O)C1.
What is the InChIKey of 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate?
The InChIKey is DVLXJLLDCUQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)16(13(18)19)5-4-15(11(17)6-16)12-9-7-20-8-10(9)12/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate?
1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of -0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-oxopiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 87262809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).