2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid

C21H28N2O4 — CID 155497788

IUPAC2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
SMILESCc1ccc(CCC(=O)NC[C@H]2[C@H]3CN(CC(=O)O)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C21H28N2O4/c1-14-2-4-15(5-3-14)6-7-19(24)22-10-16-17-11-23(12-20(25)26)13-21(17)9-8-18(16)27-21/h2-5,16-18H,6-13H2,1H3,(H,22,24)(H,25,26)/t16-,17+,18+,21+/m0/s1
InChIKeyRWPZOHWSDJXYFV-XKGFGPFHSA-N
MW372.47 g/mol
LogP1.61
Rot. Bonds7

About 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid

2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid (PubChem CID 155497788) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
PubChem CID155497788
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
SMILESCc1ccc(CCC(=O)NC[C@H]2[C@H]3CN(CC(=O)O)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C21H28N2O4/c1-14-2-4-15(5-3-14)6-7-19(24)22-10-16-17-11-23(12-20(25)26)13-21(17)9-8-18(16)27-21/h2-5,16-18H,6-13H2,1H3,(H,22,24)(H,25,26)/t16-,17+,18+,21+/m0/s1
InChIKeyRWPZOHWSDJXYFV-XKGFGPFHSA-N
XLogP1.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 154817901
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
CID 155940343
2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 169420427
2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
CID 155940485
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
N-[[(1S,5S,6R,7R)-3-(1H-imidazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 169415958
N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
CID 154819241
N-[[(1S,5S,6R,7R)-3-(1-methylcyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenyl)acetamide
CID 155510144
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
N-[[(1S,5S,6R,7R)-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 155501401
acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 171321770
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid (CID 155497788) is 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid is Cc1ccc(CCC(=O)NC[C@H]2[C@H]3CN(CC(=O)O)C[C@]34CC[C@H]2O4)cc1.
What is the InChIKey of 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The InChIKey is RWPZOHWSDJXYFV-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-2-4-15(5-3-14)6-7-19(24)22-10-16-17-11-23(12-20(25)26)13-21(17)9-8-18(16)27-21/h2-5,16-18H,6-13H2,1H3,(H,22,24)(H,25,26)/t16-,17+,18+,21+/m0/s1.
What are the key properties of 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid is sourced from PubChem (CID 155497788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).