methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate

C16H23NO3 — CID 82348869

IUPACmethyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate
SMILESCCNC(CC(=O)OC)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H23NO3/c1-3-17-14(10-15(18)20-2)16(19)13-8-7-11-5-4-6-12(11)9-13/h7-9,14,16-17,19H,3-6,10H2,1-2H3
InChIKeyZHNUYHMBMDIZPA-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.75
Rot. Bonds6

About methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate

methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate (PubChem CID 82348869) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate
PubChem CID82348869
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate
SMILESCCNC(CC(=O)OC)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H23NO3/c1-3-17-14(10-15(18)20-2)16(19)13-8-7-11-5-4-6-12(11)9-13/h7-9,14,16-17,19H,3-6,10H2,1-2H3
InChIKeyZHNUYHMBMDIZPA-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(ethylamino)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 82347855
3-(cyclopropylamino)-4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoic acid
CID 82348854
1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-1-ol
CID 61087028
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82348858
2-(butan-2-ylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-ol
CID 82312888
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
5-(2,3-dihydro-1H-inden-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348874
1-(2,3-dihydro-1H-inden-5-yl)-2-ethoxybutan-1-ol
CID 114194360
methyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)pentanoate
CID 112533171
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
(2S)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide
CID 75373195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate (CID 82348869) is methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate is CCNC(CC(=O)OC)C(O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate?
The InChIKey is ZHNUYHMBMDIZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-17-14(10-15(18)20-2)16(19)13-8-7-11-5-4-6-12(11)9-13/h7-9,14,16-17,19H,3-6,10H2,1-2H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate?
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate has a molecular weight of 277.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate is sourced from PubChem (CID 82348869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).