2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C17H22N2O6 — CID 135100484

IUPAC2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1cc(O)cc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1
InChIInChI=1S/C17H22N2O6/c1-24-15-3-12(2-14(20)4-15)17(23)19-6-11-5-18(8-16(21)22)7-13(19)10-25-9-11/h2-4,11,13,20H,5-10H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyIEJMZRKSIORTKX-AAEUAGOBSA-N
MW350.37 g/mol
LogP0.26
Rot. Bonds4

About 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135100484) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135100484
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1cc(O)cc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1
InChIInChI=1S/C17H22N2O6/c1-24-15-3-12(2-14(20)4-15)17(23)19-6-11-5-18(8-16(21)22)7-13(19)10-25-9-11/h2-4,11,13,20H,5-10H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyIEJMZRKSIORTKX-AAEUAGOBSA-N
XLogP0.26
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135100484) is 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is COc1cc(O)cc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1.
What is the InChIKey of 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is IEJMZRKSIORTKX-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-24-15-3-12(2-14(20)4-15)17(23)19-6-11-5-18(8-16(21)22)7-13(19)10-25-9-11/h2-4,11,13,20H,5-10H2,1H3,(H,21,22)/t11-,13-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135100484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).