(9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid

C14H19N3O3 — CID 21044422

IUPAC(9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
SMILESC[C@H](O)c1ccc2c(n1)N1[C@H](C2)CN(C(=O)O)C[C@H]1C
InChIInChI=1S/C14H19N3O3/c1-8-6-16(14(19)20)7-11-5-10-3-4-12(9(2)18)15-13(10)17(8)11/h3-4,8-9,11,18H,5-7H2,1-2H3,(H,19,20)/t8-,9+,11-/m1/s1
InChIKeyZSNRMFMJKVPWPF-WCABBAIRSA-N
MW277.32 g/mol
LogP1.25
Rot. Bonds1

About (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid

(9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 21044422) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
PubChem CID21044422
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
SMILESC[C@H](O)c1ccc2c(n1)N1[C@H](C2)CN(C(=O)O)C[C@H]1C
InChIInChI=1S/C14H19N3O3/c1-8-6-16(14(19)20)7-11-5-10-3-4-12(9(2)18)15-13(10)17(8)11/h3-4,8-9,11,18H,5-7H2,1-2H3,(H,19,20)/t8-,9+,11-/m1/s1
InChIKeyZSNRMFMJKVPWPF-WCABBAIRSA-N
XLogP1.25
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (CID 21044422) is (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid is C[C@H](O)c1ccc2c(n1)N1[C@H](C2)CN(C(=O)O)C[C@H]1C.
What is the InChIKey of (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is ZSNRMFMJKVPWPF-WCABBAIRSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8-6-16(14(19)20)7-11-5-10-3-4-12(9(2)18)15-13(10)17(8)11/h3-4,8-9,11,18H,5-7H2,1-2H3,(H,19,20)/t8-,9+,11-/m1/s1.
What are the key properties of (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
(9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-[(1S)-1-hydroxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 21044422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).