methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate

C16H21NO4 — CID 82348858

IUPACmethyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCCO)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H21NO4/c1-21-15(19)10-14(17-7-8-18)16(20)13-6-5-11-3-2-4-12(11)9-13/h5-6,9,14,17-18H,2-4,7-8,10H2,1H3
InChIKeyUPJMRKSANMXGIX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.87
Rot. Bonds7

About methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate

methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate (PubChem CID 82348858) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
PubChem CID82348858
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCCO)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H21NO4/c1-21-15(19)10-14(17-7-8-18)16(20)13-6-5-11-3-2-4-12(11)9-13/h5-6,9,14,17-18H,2-4,7-8,10H2,1H3
InChIKeyUPJMRKSANMXGIX-UHFFFAOYSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate with MolForge

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Related Compounds

methyl 3-(ethylamino)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 82347855
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82349138
methyl 4-(methylamino)-5-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 82347867
methyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)pentanoate
CID 112533171
1-(2,3-dihydro-1H-inden-5-yl)-2-(propylamino)propan-1-one
CID 82101131
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(ethylamino)pentan-1-one
CID 125181304
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate
CID 82348869
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
methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate
CID 90966411
1,3-dimethoxypropan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 71915736

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate (CID 82348858) is methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate is COC(=O)CC(NCCO)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
The InChIKey is UPJMRKSANMXGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-15(19)10-14(17-7-8-18)16(20)13-6-5-11-3-2-4-12(11)9-13/h5-6,9,14,17-18H,2-4,7-8,10H2,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate has a molecular weight of 291.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate is sourced from PubChem (CID 82348858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).