(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C14H15N3O6 — CID 69147665

IUPAC(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESCCNC(=O)Oc1ccc2c(c1)[C@H]1CN(C(=O)N1O)[C@H]2C(=O)O
InChIInChI=1S/C14H15N3O6/c1-2-15-13(20)23-7-3-4-8-9(5-7)10-6-16(11(8)12(18)19)14(21)17(10)22/h3-5,10-11,22H,2,6H2,1H3,(H,15,20)(H,18,19)/t10-,11-/m1/s1
InChIKeyCDUHWNWPKCBNSM-GHMZBOCLSA-N
MW321.29 g/mol
LogP1.10
Rot. Bonds3

About (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 69147665) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
PubChem CID69147665
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESCCNC(=O)Oc1ccc2c(c1)[C@H]1CN(C(=O)N1O)[C@H]2C(=O)O
InChIInChI=1S/C14H15N3O6/c1-2-15-13(20)23-7-3-4-8-9(5-7)10-6-16(11(8)12(18)19)14(21)17(10)22/h3-5,10-11,22H,2,6H2,1H3,(H,15,20)(H,18,19)/t10-,11-/m1/s1
InChIKeyCDUHWNWPKCBNSM-GHMZBOCLSA-N
XLogP1.10
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The IUPAC name of (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 69147665) is (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.
What is the SMILES notation for (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The canonical SMILES for (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is CCNC(=O)Oc1ccc2c(c1)[C@H]1CN(C(=O)N1O)[C@H]2C(=O)O.
What is the InChIKey of (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The InChIKey is CDUHWNWPKCBNSM-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-2-15-13(20)23-7-3-4-8-9(5-7)10-6-16(11(8)12(18)19)14(21)17(10)22/h3-5,10-11,22H,2,6H2,1H3,(H,15,20)(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
(1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 321.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4-(ethylcarbamoyloxy)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 69147665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).