methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate

C14H19NO3 — CID 104523978

IUPACmethyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1c2ccccc2OCC1C
InChIInChI=1S/C14H19NO3/c1-9-8-18-12-7-5-4-6-11(12)13(9)15-10(2)14(16)17-3/h4-7,9-10,13,15H,8H2,1-3H3/t9?,10-,13?/m0/s1
InChIKeyWAGAQWMSVVDWPC-QUNCOHTASA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds3

About methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate

methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate (PubChem CID 104523978) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
PubChem CID104523978
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1c2ccccc2OCC1C
InChIInChI=1S/C14H19NO3/c1-9-8-18-12-7-5-4-6-11(12)13(9)15-10(2)14(16)17-3/h4-7,9-10,13,15H,8H2,1-3H3/t9?,10-,13?/m0/s1
InChIKeyWAGAQWMSVVDWPC-QUNCOHTASA-N
XLogP1.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanamide
CID 104524073
methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
CID 104524938
3-methyl-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 104524260
4-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]pentan-1-ol
CID 113422664
3-methyl-N-pentan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 104523746
N-[(1R)-1-cyclohexylethyl]-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104524318
3-methyl-N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 104523855
3-[1-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]ethyl]phenol
CID 104523999
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
CID 113292622
3-methyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104523757
3-methyl-N-[(1S)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-chromen-4-amine
CID 104524329
N-[(1R)-1-(3-fluorophenyl)ethyl]-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104524304

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate (CID 104523978) is methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate is COC(=O)[C@H](C)NC1c2ccccc2OCC1C.
What is the InChIKey of methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate?
The InChIKey is WAGAQWMSVVDWPC-QUNCOHTASA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-8-18-12-7-5-4-6-11(12)13(9)15-10(2)14(16)17-3/h4-7,9-10,13,15H,8H2,1-3H3/t9?,10-,13?/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate?
methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate is sourced from PubChem (CID 104523978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).