2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid

C9H15NO3 — CID 98234394

IUPAC2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
SMILESO=C(O)CC1C[C@H]2COC[C@H](C1)N2
InChIInChI=1S/C9H15NO3/c11-9(12)3-6-1-7-4-13-5-8(2-6)10-7/h6-8,10H,1-5H2,(H,11,12)/t7-,8-/m0/s1
InChIKeyXHWQDXCNSUIEBL-YUMQZZPRSA-N
MW185.22 g/mol
LogP0.23
Rot. Bonds2

About 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid

2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid (PubChem CID 98234394) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
PubChem CID98234394
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
SMILESO=C(O)CC1C[C@H]2COC[C@H](C1)N2
InChIInChI=1S/C9H15NO3/c11-9(12)3-6-1-7-4-13-5-8(2-6)10-7/h6-8,10H,1-5H2,(H,11,12)/t7-,8-/m0/s1
InChIKeyXHWQDXCNSUIEBL-YUMQZZPRSA-N
XLogP0.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid (CID 98234394) is 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid is O=C(O)CC1C[C@H]2COC[C@H](C1)N2.
What is the InChIKey of 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid?
The InChIKey is XHWQDXCNSUIEBL-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO3/c11-9(12)3-6-1-7-4-13-5-8(2-6)10-7/h6-8,10H,1-5H2,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid?
2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid has a molecular weight of 185.22 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid is sourced from PubChem (CID 98234394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).