methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate

C16H22O2 — CID 159670756

IUPACmethyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
SMILESCOC(=O)[C@H](C)Cc1ccc2c(c1)CCCCC2
InChIInChI=1S/C16H22O2/c1-12(16(17)18-2)10-13-8-9-14-6-4-3-5-7-15(14)11-13/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m1/s1
InChIKeyYCLCCLNQCCWQSP-GFCCVEGCSA-N
MW246.35 g/mol
LogP3.31
Rot. Bonds3

About methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate

methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate (PubChem CID 159670756) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
PubChem CID159670756
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
SMILESCOC(=O)[C@H](C)Cc1ccc2c(c1)CCCCC2
InChIInChI=1S/C16H22O2/c1-12(16(17)18-2)10-13-8-9-14-6-4-3-5-7-15(14)11-13/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m1/s1
InChIKeyYCLCCLNQCCWQSP-GFCCVEGCSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate with MolForge

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Related Compounds

cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
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CID 60645922
cyclopropane;methyl 2-methyl-3-(2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)propanoate
CID 145377876
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(propan-2-ylamino)butanoate
CID 82351467
methyl 3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351473
methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
CID 139239849
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
CID 115039582
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60645733

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate (CID 159670756) is methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate is COC(=O)[C@H](C)Cc1ccc2c(c1)CCCCC2.
What is the InChIKey of methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate?
The InChIKey is YCLCCLNQCCWQSP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(16(17)18-2)10-13-8-9-14-6-4-3-5-7-15(14)11-13/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate?
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate has a molecular weight of 246.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate is sourced from PubChem (CID 159670756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).