4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid

C11H17NO4 — CID 129495856

IUPAC4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
SMILESCOC1[C@H]2C[C@H]1CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C11H17NO4/c1-16-11-7-4-8(11)6-12(5-7)9(13)2-3-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyHZLBFXCYUGXUSK-YUMQZZPRSA-N
MW227.26 g/mol
LogP0.34
Rot. Bonds4

About 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid

4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid (PubChem CID 129495856) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
PubChem CID129495856
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
SMILESCOC1[C@H]2C[C@H]1CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C11H17NO4/c1-16-11-7-4-8(11)6-12(5-7)9(13)2-3-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyHZLBFXCYUGXUSK-YUMQZZPRSA-N
XLogP0.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202208
2-amino-1-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone
CID 129498097
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid
CID 129496570
2-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)acetic acid
CID 121202197
(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
CID 121202210
4-[(3S)-3-methoxypiperidin-1-yl]-4-oxobutanoic acid
CID 129412716
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989
4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
CID 129495078
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
4-[(3S,4R)-3-acetyl-4-(methylamino)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 90145928
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid (CID 129495856) is 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid is COC1[C@H]2C[C@H]1CN(C(=O)CCC(=O)O)C2.
What is the InChIKey of 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid?
The InChIKey is HZLBFXCYUGXUSK-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-16-11-7-4-8(11)6-12(5-7)9(13)2-3-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid?
4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 129495856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).