methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate

C14H19NO5S — CID 79369070

IUPACmethyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)C1Cc2ccc(OC)cc2C1N
InChIInChI=1S/C14H19NO5S/c1-19-10-4-3-9-7-12(14(15)11(9)8-10)21(17,18)6-5-13(16)20-2/h3-4,8,12,14H,5-7,15H2,1-2H3
InChIKeyDJWZCXIBYICYBX-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.60
Rot. Bonds5

About methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate

methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate (PubChem CID 79369070) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate
PubChem CID79369070
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)C1Cc2ccc(OC)cc2C1N
InChIInChI=1S/C14H19NO5S/c1-19-10-4-3-9-7-12(14(15)11(9)8-10)21(17,18)6-5-13(16)20-2/h3-4,8,12,14H,5-7,15H2,1-2H3
InChIKeyDJWZCXIBYICYBX-UHFFFAOYSA-N
XLogP0.60
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate with MolForge

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Related Compounds

2-ethylsulfonyl-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79374666
methyl 2-[(1-amino-2,3-dihydro-1H-inden-2-yl)sulfonyl]acetate
CID 64675959
N-ethyl-6-methoxy-2-propylsulfonyl-2,3-dihydro-1H-inden-1-amine
CID 79375167
6-methoxy-2-(oxan-4-ylsulfonyl)-2,3-dihydro-1H-inden-1-amine
CID 79369074
methyl 2-(2-amino-5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 166125952
7-methoxy-2-(2-methylpropylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79247767
2-ethylsulfinyl-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79368756
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
methyl 3-(3-amino-2-methylcyclopentyl)sulfonylpropanoate
CID 64906112
ethyl 2-[(1-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)sulfanyl]acetate
CID 79248246
ethyl N-[(1S,2S)-6-methoxy-1-phenyl-2,3-dihydro-1H-inden-2-yl]carbamate
CID 10567004
methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
CID 79848100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate (CID 79369070) is methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)C1Cc2ccc(OC)cc2C1N.
What is the InChIKey of methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate?
The InChIKey is DJWZCXIBYICYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-10-4-3-9-7-12(14(15)11(9)8-10)21(17,18)6-5-13(16)20-2/h3-4,8,12,14H,5-7,15H2,1-2H3.
What are the key properties of methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate?
methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate has a molecular weight of 313.38 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-amino-6-methoxy-2,3-dihydro-1H-inden-2-yl)sulfonyl]propanoate is sourced from PubChem (CID 79369070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).