2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid

C14H15BrN2O2 — CID 116983687

IUPAC2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
SMILESCc1c(Br)c2cc(C(N)C(=O)O)cc3c2n1CCC3
InChIInChI=1S/C14H15BrN2O2/c1-7-11(15)10-6-9(12(16)14(18)19)5-8-3-2-4-17(7)13(8)10/h5-6,12H,2-4,16H2,1H3,(H,18,19)
InChIKeyYVSUVKAKYAWRGQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.74
Rot. Bonds2

About 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid

2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid (PubChem CID 116983687) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
PubChem CID116983687
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
SMILESCc1c(Br)c2cc(C(N)C(=O)O)cc3c2n1CCC3
InChIInChI=1S/C14H15BrN2O2/c1-7-11(15)10-6-9(12(16)14(18)19)5-8-3-2-4-17(7)13(8)10/h5-6,12H,2-4,16H2,1H3,(H,18,19)
InChIKeyYVSUVKAKYAWRGQ-UHFFFAOYSA-N
XLogP2.74
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983693
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983663
[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
CID 116983701
3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
CID 116983649
2-amino-2-(7-bromo-2,3-dihydro-1H-inden-5-yl)acetic acid
CID 84712529
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
CID 116983679
(2S)-2-amino-2-(3-bromo-5-methylphenyl)acetic acid
CID 130864981
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
2-amino-2-(4-bromo-3-hydroxy-5-methylphenyl)acetic acid
CID 84806320
3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid
CID 116983857
5-[(R)-amino(carboxy)methyl]benzene-1,3-dicarboxylic acid
CID 100919095
(2S)-2-amino-2-(1-ethyl-2,3-dihydroindol-5-yl)acetic acid
CID 66512358

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid?
The IUPAC name of 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid (CID 116983687) is 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid?
The canonical SMILES for 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid is Cc1c(Br)c2cc(C(N)C(=O)O)cc3c2n1CCC3.
What is the InChIKey of 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid?
The InChIKey is YVSUVKAKYAWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-7-11(15)10-6-9(12(16)14(18)19)5-8-3-2-4-17(7)13(8)10/h5-6,12H,2-4,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid?
2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid has a molecular weight of 323.19 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid is sourced from PubChem (CID 116983687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).