ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate

C16H23NO3 — CID 166125619

IUPACethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
SMILESCCOC(=O)CCCCc1c(O)ccc2c1CC(N)C2
InChIInChI=1S/C16H23NO3/c1-2-20-16(19)6-4-3-5-13-14-10-12(17)9-11(14)7-8-15(13)18/h7-8,12,18H,2-6,9-10,17H2,1H3
InChIKeyXXTDAHXDEOGPTO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.09
Rot. Bonds6

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

ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate (PubChem CID 166125619) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
PubChem CID166125619
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
SMILESCCOC(=O)CCCCc1c(O)ccc2c1CC(N)C2
InChIInChI=1S/C16H23NO3/c1-2-20-16(19)6-4-3-5-13-14-10-12(17)9-11(14)7-8-15(13)18/h7-8,12,18H,2-6,9-10,17H2,1H3
InChIKeyXXTDAHXDEOGPTO-UHFFFAOYSA-N
XLogP2.09
TPSA72.55 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 ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)butanoate
CID 167179376
ethyl 3-(2-amino-5-ethoxy-2,3-dihydro-1H-inden-4-yl)propanoate
CID 167179371
ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
CID 166125748
ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125946
methyl 5-(2-amino-4-hydroxy-2,3-dihydro-1H-inden-5-yl)pentanoate
CID 166126095
ethyl 5-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 57146036
ethyl 5-(2-amino-6-propoxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125643
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-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
ethyl 5-[[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pentanoate
CID 54113482

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate?
The IUPAC name of ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate (CID 166125619) is ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate.
What is the SMILES notation for ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate?
The canonical SMILES for ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate is CCOC(=O)CCCCc1c(O)ccc2c1CC(N)C2.
What is the InChIKey of ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate?
The InChIKey is XXTDAHXDEOGPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-20-16(19)6-4-3-5-13-14-10-12(17)9-11(14)7-8-15(13)18/h7-8,12,18H,2-6,9-10,17H2,1H3.
What are the key properties of ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate?
ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate has a molecular weight of 277.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate is sourced from PubChem (CID 166125619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).