(1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

C20H27NO4 — CID 58123640

IUPAC(1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESC[C@@H]1[C@H]2Cc3ccc(C(=O)O)cc3[C@]1(C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4/c1-12-16-11-13-6-7-14(17(22)23)10-15(13)20(12,5)8-9-21(16)18(24)25-19(2,3)4/h6-7,10,12,16H,8-9,11H2,1-5H3,(H,22,23)/t12-,16-,20-/m1/s1
InChIKeyZVDVZECCCAXXMD-CBLJQSSYSA-N
MW345.44 g/mol
LogP3.84
Rot. Bonds1

About (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

(1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 58123640) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
PubChem CID58123640
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESC[C@@H]1[C@H]2Cc3ccc(C(=O)O)cc3[C@]1(C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4/c1-12-16-11-13-6-7-14(17(22)23)10-15(13)20(12,5)8-9-21(16)18(24)25-19(2,3)4/h6-7,10,12,16H,8-9,11H2,1-5H3,(H,22,23)/t12-,16-,20-/m1/s1
InChIKeyZVDVZECCCAXXMD-CBLJQSSYSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (CID 58123640) is (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is C[C@@H]1[C@H]2Cc3ccc(C(=O)O)cc3[C@]1(C)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is ZVDVZECCCAXXMD-CBLJQSSYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-12-16-11-13-6-7-14(17(22)23)10-15(13)20(12,5)8-9-21(16)18(24)25-19(2,3)4/h6-7,10,12,16H,8-9,11H2,1-5H3,(H,22,23)/t12-,16-,20-/m1/s1.
What are the key properties of (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
(1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-1,13-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 58123640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).