3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid

C10H17NO3 — CID 80721144

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
SMILESCC(CC(=O)O)NC1CC2CCC1O2
InChIInChI=1S/C10H17NO3/c1-6(4-10(12)13)11-8-5-7-2-3-9(8)14-7/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyJQWQRSLIXGFMIZ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.76
Rot. Bonds4

About 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid

3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid (PubChem CID 80721144) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
PubChem CID80721144
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
SMILESCC(CC(=O)O)NC1CC2CCC1O2
InChIInChI=1S/C10H17NO3/c1-6(4-10(12)13)11-8-5-7-2-3-9(8)14-7/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyJQWQRSLIXGFMIZ-UHFFFAOYSA-N
XLogP0.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanenitrile
CID 80602256
5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80719419
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622
2-chloro-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131155558
(2R)-2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80721261
2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 80720713
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
N'-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanimidamide
CID 80719367

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid (CID 80721144) is 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid is CC(CC(=O)O)NC1CC2CCC1O2.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The InChIKey is JQWQRSLIXGFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6(4-10(12)13)11-8-5-7-2-3-9(8)14-7/h6-9,11H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid is sourced from PubChem (CID 80721144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).