methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate

C14H14N2O4 — CID 89041883

IUPACmethyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(N)c3c2n1C(=O)OC3(C)C
InChIInChI=1S/C14H14N2O4/c1-14(2)10-8(15)5-4-7-6-9(12(17)19-3)16(11(7)10)13(18)20-14/h4-6H,15H2,1-3H3
InChIKeyJOVWSWHYVHUNFR-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.24
Rot. Bonds1

About methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate

methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate (PubChem CID 89041883) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
PubChem CID89041883
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(N)c3c2n1C(=O)OC3(C)C
InChIInChI=1S/C14H14N2O4/c1-14(2)10-8(15)5-4-7-6-9(12(17)19-3)16(11(7)10)13(18)20-14/h4-6H,15H2,1-3H3
InChIKeyJOVWSWHYVHUNFR-UHFFFAOYSA-N
XLogP2.24
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
CID 70862431
dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate
CID 68584918
methyl 7-amino-1-methylindole-5-carboxylate
CID 118394722
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
CID 144556963
CID 144556963
methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate
CID 143538426
1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
CID 101377276
N-(7-amino-4,4-dimethyl-2-oxo-1-propan-2-yl-3,1-benzoxazin-6-yl)-4-methoxybenzamide
CID 70388266
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3-amino-6-methoxypyridine-2-carboxylate;hydrochloride
CID 71544878
methyl 1-methyl-6-propan-2-ylindole-2-carboxylate
CID 169494744
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
The IUPAC name of methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate (CID 89041883) is methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate.
What is the SMILES notation for methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
The canonical SMILES for methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate is COC(=O)c1cc2ccc(N)c3c2n1C(=O)OC3(C)C.
What is the InChIKey of methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
The InChIKey is JOVWSWHYVHUNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(2)10-8(15)5-4-7-6-9(12(17)19-3)16(11(7)10)13(18)20-14/h4-6H,15H2,1-3H3.
What are the key properties of methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate is sourced from PubChem (CID 89041883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).