2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid

C12H20N2O4 — CID 80541178

IUPAC2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid
SMILESCC(CCNC(=O)N1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(11(15)16)4-5-13-12(17)14-6-9-2-3-10(7-14)18-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyUEXMVDODHYRQRG-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.67
Rot. Bonds4

About 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid

2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid (PubChem CID 80541178) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid
PubChem CID80541178
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid
SMILESCC(CCNC(=O)N1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(11(15)16)4-5-13-12(17)14-6-9-2-3-10(7-14)18-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyUEXMVDODHYRQRG-UHFFFAOYSA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid with MolForge

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Related Compounds

4-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540824
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498
4-[(4-carbamoylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540176
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
CID 66372266
2-[2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)ethoxy]acetic acid
CID 79463861
3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-2-methylpropanoic acid
CID 104959652
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]-2-methylbutanoic acid
CID 114777599
4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid
CID 80541016
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540967
2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 82863781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid (CID 80541178) is 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid is CC(CCNC(=O)N1CC2CCC(C1)O2)C(=O)O.
What is the InChIKey of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid?
The InChIKey is UEXMVDODHYRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(11(15)16)4-5-13-12(17)14-6-9-2-3-10(7-14)18-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid?
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid is sourced from PubChem (CID 80541178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).