2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid

C14H16N2O3 — CID 116993581

IUPAC2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid
SMILESCNC(C(=O)O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C14H16N2O3/c1-15-12(14(18)19)10-6-8-2-3-11(17)16-5-4-9(7-10)13(8)16/h6-7,12,15H,2-5H2,1H3,(H,18,19)
InChIKeyPZUOMPCCOQKQAD-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.87
Rot. Bonds3

About 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid

2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid (PubChem CID 116993581) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid.

Molecular Properties

Compound Name2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid
PubChem CID116993581
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid
SMILESCNC(C(=O)O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C14H16N2O3/c1-15-12(14(18)19)10-6-8-2-3-11(17)16-5-4-9(7-10)13(8)16/h6-7,12,15H,2-5H2,1H3,(H,18,19)
InChIKeyPZUOMPCCOQKQAD-UHFFFAOYSA-N
XLogP0.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
N,N-diethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384026
N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110383960
N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methanesulfonamide
CID 6852089
7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993141
N-(4-methylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384044
N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentanamide
CID 7526325
6-[1-(methylaminomethyl)cyclopropyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 116993566
6-(aminomethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 82506343
11-oxo-N-prop-2-enyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110383959
N-(2,5-dimethylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384049
4-bromo-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7526321

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid?
The IUPAC name of 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid (CID 116993581) is 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid.
What is the SMILES notation for 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid?
The canonical SMILES for 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid is CNC(C(=O)O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid?
The InChIKey is PZUOMPCCOQKQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-12(14(18)19)10-6-8-2-3-11(17)16-5-4-9(7-10)13(8)16/h6-7,12,15H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid?
2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid has a molecular weight of 260.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetic acid is sourced from PubChem (CID 116993581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).