2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C19H26N2O6 — CID 135111210

IUPAC2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1ccc(CC(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1OC
InChIInChI=1S/C19H26N2O6/c1-25-16-4-3-13(5-17(16)26-2)6-18(22)21-8-14-7-20(10-19(23)24)9-15(21)12-27-11-14/h3-5,14-15H,6-12H2,1-2H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyGXFDRMNWUOWXHH-GJZGRUSLSA-N
MW378.43 g/mol
LogP0.49
Rot. Bonds6

About 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135111210) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135111210
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1ccc(CC(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1OC
InChIInChI=1S/C19H26N2O6/c1-25-16-4-3-13(5-17(16)26-2)6-18(22)21-8-14-7-20(10-19(23)24)9-15(21)12-27-11-14/h3-5,14-15H,6-12H2,1-2H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyGXFDRMNWUOWXHH-GJZGRUSLSA-N
XLogP0.49
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
2-[(1S,5S)-9-[[3-(carboxymethoxy)-4-methoxyphenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135088837
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
2-[(1S,5S)-9-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 154918187
1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 135089601
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135100484
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135091352
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]acetic acid
CID 115004769
2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 156584633

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135111210) is 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is COc1ccc(CC(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1OC.
What is the InChIKey of 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is GXFDRMNWUOWXHH-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-25-16-4-3-13(5-17(16)26-2)6-18(22)21-8-14-7-20(10-19(23)24)9-15(21)12-27-11-14/h3-5,14-15H,6-12H2,1-2H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135111210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).