(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

C19H23NO3 — CID 118123853

IUPAC(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESC[C@H]1C2C(=O)c3ccc(C(=O)O)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C19H23NO3/c1-11-16-17(21)14-6-5-13(18(22)23)9-15(14)19(11,2)7-8-20(16)10-12-3-4-12/h5-6,9,11-12,16H,3-4,7-8,10H2,1-2H3,(H,22,23)/t11-,16?,19+/m0/s1
InChIKeyVIXXPKAUHDJFBZ-ODUJOWDVSA-N
MW313.40 g/mol
LogP2.96
Rot. Bonds3

About (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid

(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 118123853) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
PubChem CID118123853
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
SMILESC[C@H]1C2C(=O)c3ccc(C(=O)O)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C19H23NO3/c1-11-16-17(21)14-6-5-13(18(22)23)9-15(14)19(11,2)7-8-20(16)10-12-3-4-12/h5-6,9,11-12,16H,3-4,7-8,10H2,1-2H3,(H,22,23)/t11-,16?,19+/m0/s1
InChIKeyVIXXPKAUHDJFBZ-ODUJOWDVSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-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,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid (CID 118123853) is (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is C[C@H]1C2C(=O)c3ccc(C(=O)O)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is VIXXPKAUHDJFBZ-ODUJOWDVSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11-16-17(21)14-6-5-13(18(22)23)9-15(14)19(11,2)7-8-20(16)10-12-3-4-12/h5-6,9,11-12,16H,3-4,7-8,10H2,1-2H3,(H,22,23)/t11-,16?,19+/m0/s1.
What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid?
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 118123853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).