N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide

C15H25NO4 — CID 136588750

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide
SMILESCOC12CCC(C(=O)N[C@H](CO)C(C)C)(CC1)C(=O)C2
InChIInChI=1S/C15H25NO4/c1-10(2)11(9-17)16-13(19)15-6-4-14(20-3,5-7-15)8-12(15)18/h10-11,17H,4-9H2,1-3H3,(H,16,19)/t11-,14?,15?/m1/s1
InChIKeyHFIQMKFBQNUYCF-VCANKDNSSA-N
MW283.37 g/mol
LogP1.04
Rot. Bonds5

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide (PubChem CID 136588750) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide
PubChem CID136588750
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide
SMILESCOC12CCC(C(=O)N[C@H](CO)C(C)C)(CC1)C(=O)C2
InChIInChI=1S/C15H25NO4/c1-10(2)11(9-17)16-13(19)15-6-4-14(20-3,5-7-15)8-12(15)18/h10-11,17H,4-9H2,1-3H3,(H,16,19)/t11-,14?,15?/m1/s1
InChIKeyHFIQMKFBQNUYCF-VCANKDNSSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide (CID 136588750) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide is COC12CCC(C(=O)N[C@H](CO)C(C)C)(CC1)C(=O)C2.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is HFIQMKFBQNUYCF-VCANKDNSSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10(2)11(9-17)16-13(19)15-6-4-14(20-3,5-7-15)8-12(15)18/h10-11,17H,4-9H2,1-3H3,(H,16,19)/t11-,14?,15?/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 283.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-oxobicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 136588750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).