methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate

C14H15NO2 — CID 154430640

IUPACmethyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CCc2cc(C#N)ccc21
InChIInChI=1S/C14H15NO2/c1-14(8-13(16)17-2)6-5-11-7-10(9-15)3-4-12(11)14/h3-4,7H,5-6,8H2,1-2H3/t14-/m1/s1
InChIKeyYYHYJCJEAAIHGG-CQSZACIVSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate

methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate (PubChem CID 154430640) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
PubChem CID154430640
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CCc2cc(C#N)ccc21
InChIInChI=1S/C14H15NO2/c1-14(8-13(16)17-2)6-5-11-7-10(9-15)3-4-12(11)14/h3-4,7H,5-6,8H2,1-2H3/t14-/m1/s1
InChIKeyYYHYJCJEAAIHGG-CQSZACIVSA-N
XLogP2.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
CID 102408738
methyl 2-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 122149581
methyl 2-(7-methoxy-1,6-dimethyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 11139929
1-hydroxy-1-iodo-2,3-dihydroindene-5-carbonitrile
CID 69199338
ethyl 2-(6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 101340155
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 66853758
methyl 2-[1-(ethylamino)-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234712
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
1-(aminomethyl)-N-(4-cyano-2-methoxyphenyl)cyclopentane-1-carboxamide
CID 104848800
methyl 2-(7-acetyl-2-cyano-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 122629402
ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate
CID 166972835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate (CID 154430640) is methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate is COC(=O)C[C@@]1(C)CCc2cc(C#N)ccc21.
What is the InChIKey of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
The InChIKey is YYHYJCJEAAIHGG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(8-13(16)17-2)6-5-11-7-10(9-15)3-4-12(11)14/h3-4,7H,5-6,8H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 154430640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).