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

C7H11NO3 — CID 156853945

IUPAC2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H11NO3/c9-7(10)3-8-2-6-1-5(8)4-11-6/h5-6H,1-4H2,(H,9,10)/t5-,6-/m0/s1
InChIKeyCAVPGDKINHQXTE-WDSKDSINSA-N
MW157.17 g/mol
LogP-0.46
Rot. Bonds2

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

2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid (PubChem CID 156853945) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid
PubChem CID156853945
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H11NO3/c9-7(10)3-8-2-6-1-5(8)4-11-6/h5-6H,1-4H2,(H,9,10)/t5-,6-/m0/s1
InChIKeyCAVPGDKINHQXTE-WDSKDSINSA-N
XLogP-0.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid?
The IUPAC name of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid (CID 156853945) is 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid is O=C(O)CN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid?
The InChIKey is CAVPGDKINHQXTE-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11NO3/c9-7(10)3-8-2-6-1-5(8)4-11-6/h5-6H,1-4H2,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid?
2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid has a molecular weight of 157.17 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid is sourced from PubChem (CID 156853945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).