(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

C18H21N3O5 — CID 126460392

IUPAC(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H21N3O5/c1-11-2-4-13(5-3-11)26-18(25)19-6-7-20-15(10-19)17(24)21-9-12(22)8-14(21)16(20)23/h2-5,12,14-15,22H,6-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyXBAZJMXBKLLSLP-VHDGCEQUSA-N
MW359.38 g/mol
LogP-0.02
Rot. Bonds1

About (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate (PubChem CID 126460392) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
PubChem CID126460392
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H21N3O5/c1-11-2-4-13(5-3-11)26-18(25)19-6-7-20-15(10-19)17(24)21-9-12(22)8-14(21)16(20)23/h2-5,12,14-15,22H,6-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyXBAZJMXBKLLSLP-VHDGCEQUSA-N
XLogP-0.02
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
The IUPAC name of (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate (CID 126460392) is (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate.
What is the SMILES notation for (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
The canonical SMILES for (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate is Cc1ccc(OC(=O)N2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cc1.
What is the InChIKey of (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
The InChIKey is XBAZJMXBKLLSLP-VHDGCEQUSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11-2-4-13(5-3-11)26-18(25)19-6-7-20-15(10-19)17(24)21-9-12(22)8-14(21)16(20)23/h2-5,12,14-15,22H,6-10H2,1H3/t12-,14+,15-/m1/s1.
What are the key properties of (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate has a molecular weight of 359.38 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate is sourced from PubChem (CID 126460392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).