methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate

C16H23NO3 — CID 68597111

IUPACmethyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
SMILESCOCCC(CC(=O)OC)C1c2ccccc2CC1N
InChIInChI=1S/C16H23NO3/c1-19-8-7-12(10-15(18)20-2)16-13-6-4-3-5-11(13)9-14(16)17/h3-6,12,14,16H,7-10,17H2,1-2H3
InChIKeyMSFMCALCKNJYMJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.87
Rot. Bonds6

About methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate

methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate (PubChem CID 68597111) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
PubChem CID68597111
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
SMILESCOCCC(CC(=O)OC)C1c2ccccc2CC1N
InChIInChI=1S/C16H23NO3/c1-19-8-7-12(10-15(18)20-2)16-13-6-4-3-5-11(13)9-14(16)17/h3-6,12,14,16H,7-10,17H2,1-2H3
InChIKeyMSFMCALCKNJYMJ-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate?
The IUPAC name of methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate (CID 68597111) is methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate.
What is the SMILES notation for methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate?
The canonical SMILES for methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate is COCCC(CC(=O)OC)C1c2ccccc2CC1N.
What is the InChIKey of methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate?
The InChIKey is MSFMCALCKNJYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-8-7-12(10-15(18)20-2)16-13-6-4-3-5-11(13)9-14(16)17/h3-6,12,14,16H,7-10,17H2,1-2H3.
What are the key properties of methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate?
methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate has a molecular weight of 277.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate is sourced from PubChem (CID 68597111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).