methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate

C15H21NO3 — CID 54420076

IUPACmethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate
SMILESCOC(=O)CCNC1Cc2ccccc2OC1(C)C
InChIInChI=1S/C15H21NO3/c1-15(2)13(16-9-8-14(17)18-3)10-11-6-4-5-7-12(11)19-15/h4-7,13,16H,8-10H2,1-3H3
InChIKeyWAECYRDTJPCILA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate

methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate (PubChem CID 54420076) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate
PubChem CID54420076
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate
SMILESCOC(=O)CCNC1Cc2ccccc2OC1(C)C
InChIInChI=1S/C15H21NO3/c1-15(2)13(16-9-8-14(17)18-3)10-11-6-4-5-7-12(11)19-15/h4-7,13,16H,8-10H2,1-3H3
InChIKeyWAECYRDTJPCILA-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate?
The IUPAC name of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate (CID 54420076) is methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate is COC(=O)CCNC1Cc2ccccc2OC1(C)C.
What is the InChIKey of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate?
The InChIKey is WAECYRDTJPCILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)13(16-9-8-14(17)18-3)10-11-6-4-5-7-12(11)19-15/h4-7,13,16H,8-10H2,1-3H3.
What are the key properties of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate?
methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)amino]propanoate is sourced from PubChem (CID 54420076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).