1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid

C15H25NO4 — CID 70278404

IUPAC1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid
SMILESCCC(C)C12CCCC(CC1)N2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H21N.C4H4O4/c1-3-9(2)11-7-4-5-10(12-11)6-8-11;5-3(6)1-2-4(7)8/h9-10,12H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYMQLRROYXVXJTE-BTJKTKAUSA-N
MW283.37 g/mol
LogP2.42
Rot. Bonds4

About 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid

1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid (PubChem CID 70278404) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid
PubChem CID70278404
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid
SMILESCCC(C)C12CCCC(CC1)N2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H21N.C4H4O4/c1-3-9(2)11-7-4-5-10(12-11)6-8-11;5-3(6)1-2-4(7)8/h9-10,12H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYMQLRROYXVXJTE-BTJKTKAUSA-N
XLogP2.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid?
The IUPAC name of 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid (CID 70278404) is 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid is CCC(C)C12CCCC(CC1)N2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid?
The InChIKey is YMQLRROYXVXJTE-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H21N.C4H4O4/c1-3-9(2)11-7-4-5-10(12-11)6-8-11;5-3(6)1-2-4(7)8/h9-10,12H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid?
1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid has a molecular weight of 283.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-8-azabicyclo[3.2.1]octane;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70278404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).