(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate

C15H19NO2 — CID 102413135

IUPAC(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CN2CCCc3cccc1c32
InChIInChI=1S/C15H19NO2/c1-11(17)18-10-15(2)9-16-8-4-6-12-5-3-7-13(15)14(12)16/h3,5,7H,4,6,8-10H2,1-2H3
InChIKeyFHWZPCUNKCUXIF-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.27
Rot. Bonds2

About (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate

(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate (PubChem CID 102413135) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate
PubChem CID102413135
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate
SMILESCC(=O)OCC1(C)CN2CCCc3cccc1c32
InChIInChI=1S/C15H19NO2/c1-11(17)18-10-15(2)9-16-8-4-6-12-5-3-7-13(15)14(12)16/h3,5,7H,4,6,8-10H2,1-2H3
InChIKeyFHWZPCUNKCUXIF-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
2-[(1S)-1-methyl-2,3-dihydroinden-1-yl]ethyl acetate
CID 146167069
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
CID 101121699
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]
CID 166808896
dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
CID 164680766
2-(8-amino-3,4-dihydro-2H-quinolin-1-yl)-N-methylacetamide
CID 61358971
2-(8-amino-3,4-dihydro-2H-quinolin-1-yl)-N-butan-2-ylacetamide
CID 61357996
2-(1-aminocyclopentyl)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64677547
(1-aminocyclopropyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65466415
2-bromo-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 63681436

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate?
The IUPAC name of (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate (CID 102413135) is (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate.
What is the SMILES notation for (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate?
The canonical SMILES for (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate is CC(=O)OCC1(C)CN2CCCc3cccc1c32.
What is the InChIKey of (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate?
The InChIKey is FHWZPCUNKCUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(17)18-10-15(2)9-16-8-4-6-12-5-3-7-13(15)14(12)16/h3,5,7H,4,6,8-10H2,1-2H3.
What are the key properties of (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate?
(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate has a molecular weight of 245.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate is sourced from PubChem (CID 102413135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).