(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid

C9H15NO3 — CID 129321933

IUPAC(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C9H15NO3/c1-2-8(9(11)12)10-4-7-3-6(10)5-13-7/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7+,8+/m0/s1
InChIKeyWRNGNBRHHVQNSO-XLPZGREQSA-N
MW185.22 g/mol
LogP0.32
Rot. Bonds3

About (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid

(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid (PubChem CID 129321933) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid
PubChem CID129321933
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C9H15NO3/c1-2-8(9(11)12)10-4-7-3-6(10)5-13-7/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7+,8+/m0/s1
InChIKeyWRNGNBRHHVQNSO-XLPZGREQSA-N
XLogP0.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid?
The IUPAC name of (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid (CID 129321933) is (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid is CC[C@H](C(=O)O)N1C[C@H]2C[C@H]1CO2.
What is the InChIKey of (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid?
The InChIKey is WRNGNBRHHVQNSO-XLPZGREQSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-8(9(11)12)10-4-7-3-6(10)5-13-7/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7+,8+/m0/s1.
What are the key properties of (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid?
(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid is sourced from PubChem (CID 129321933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).