ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate

C16H23NO3 — CID 166125748

IUPACethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
SMILESCCOC(=O)CCCc1ccc2c(c1OC)CC(N)C2
InChIInChI=1S/C16H23NO3/c1-3-20-15(18)6-4-5-11-7-8-12-9-13(17)10-14(12)16(11)19-2/h7-8,13H,3-6,9-10,17H2,1-2H3
InChIKeyPFWKGRGHHSPPLR-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.01
Rot. Bonds6

About ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate

ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate (PubChem CID 166125748) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
PubChem CID166125748
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
SMILESCCOC(=O)CCCc1ccc2c(c1OC)CC(N)C2
InChIInChI=1S/C16H23NO3/c1-3-20-15(18)6-4-5-11-7-8-12-9-13(17)10-14(12)16(11)19-2/h7-8,13H,3-6,9-10,17H2,1-2H3
InChIKeyPFWKGRGHHSPPLR-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)butanoate
CID 167179376
3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 166125565
ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125619
methyl 5-(2-amino-4-hydroxy-2,3-dihydro-1H-inden-5-yl)pentanoate
CID 166126095
methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 166125883
ethyl 3-(2-amino-5-ethoxy-2,3-dihydro-1H-inden-4-yl)propanoate
CID 167179371
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
methyl 5-(2-amino-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166126168
ethyl 2-(2-amino-2,3-dihydro-1H-inden-4-yl)acetate
CID 166125661
ethyl 5-(2-amino-6-propoxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125643
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate
CID 166125464

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate?
The IUPAC name of ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate (CID 166125748) is ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate?
The canonical SMILES for ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate is CCOC(=O)CCCc1ccc2c(c1OC)CC(N)C2.
What is the InChIKey of ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate?
The InChIKey is PFWKGRGHHSPPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-20-15(18)6-4-5-11-7-8-12-9-13(17)10-14(12)16(11)19-2/h7-8,13H,3-6,9-10,17H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate?
ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate is sourced from PubChem (CID 166125748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).