methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate

C15H21NO3 — CID 43723736

IUPACmethyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC(C)c2c(C)ccc(O)c21
InChIInChI=1S/C15H21NO3/c1-8-5-6-12(17)14-11(7-9(2)13(8)14)16-10(3)15(18)19-4/h5-6,9-11,16-17H,7H2,1-4H3/t9?,10-,11?/m0/s1
InChIKeyXALQIXKQKWIAKD-YVNMAJEFSA-N
MW263.34 g/mol
LogP2.40
Rot. Bonds3

About methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate

methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate (PubChem CID 43723736) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate
PubChem CID43723736
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC(C)c2c(C)ccc(O)c21
InChIInChI=1S/C15H21NO3/c1-8-5-6-12(17)14-11(7-9(2)13(8)14)16-10(3)15(18)19-4/h5-6,9-11,16-17H,7H2,1-4H3/t9?,10-,11?/m0/s1
InChIKeyXALQIXKQKWIAKD-YVNMAJEFSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate (CID 43723736) is methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate is COC(=O)[C@H](C)NC1CC(C)c2c(C)ccc(O)c21.
What is the InChIKey of methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate?
The InChIKey is XALQIXKQKWIAKD-YVNMAJEFSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8-5-6-12(17)14-11(7-9(2)13(8)14)16-10(3)15(18)19-4/h5-6,9-11,16-17H,7H2,1-4H3/t9?,10-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate?
methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoate is sourced from PubChem (CID 43723736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).