2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid

C14H15NO2 — CID 84625862

IUPAC2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)n2c3c(cccc13)CC2
InChIInChI=1S/C14H15NO2/c1-8(2)11-10-5-3-4-9-6-7-15(12(9)10)13(11)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyRFJXYZMCQFRCKD-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.02
Rot. Bonds2

About 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid

2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid (PubChem CID 84625862) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid
PubChem CID84625862
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)n2c3c(cccc13)CC2
InChIInChI=1S/C14H15NO2/c1-8(2)11-10-5-3-4-9-6-7-15(12(9)10)13(11)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyRFJXYZMCQFRCKD-UHFFFAOYSA-N
XLogP3.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid
CID 117275526
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
2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
CID 598481
N-[(2-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-3-yl)methyl]propan-2-amine
CID 84625700
2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid
CID 22556838
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582283
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878672
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710
[3-(trifluoromethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl]methanamine
CID 84629640
3-(3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)propan-1-amine
CID 3737960
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid (CID 84625862) is 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid is CC(C)c1c(C(=O)O)n2c3c(cccc13)CC2.
What is the InChIKey of 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid?
The InChIKey is RFJXYZMCQFRCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-8(2)11-10-5-3-4-9-6-7-15(12(9)10)13(11)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid?
2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid is sourced from PubChem (CID 84625862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).