methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate

C16H19NO3 — CID 102459243

IUPACmethyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
SMILESCOC(=O)C(CNCc1ccccc1)Cc1ccco1
InChIInChI=1S/C16H19NO3/c1-19-16(18)14(10-15-8-5-9-20-15)12-17-11-13-6-3-2-4-7-13/h2-9,14,17H,10-12H2,1H3
InChIKeyUNTOPCDLUHPFSK-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate

methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate (PubChem CID 102459243) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
PubChem CID102459243
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
SMILESCOC(=O)C(CNCc1ccccc1)Cc1ccco1
InChIInChI=1S/C16H19NO3/c1-19-16(18)14(10-15-8-5-9-20-15)12-17-11-13-6-3-2-4-7-13/h2-9,14,17H,10-12H2,1H3
InChIKeyUNTOPCDLUHPFSK-UHFFFAOYSA-N
XLogP2.40
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-3-(furan-2-yl)propanoate
CID 43148182
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
methyl 2-(azepan-1-ylmethyl)-3-(furan-2-yl)propanoate
CID 117246343
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
benzyl 3-(furan-2-yl)-2-methylpropanoate
CID 132501734
methyl (2R)-2-benzamido-3-(furan-2-yl)propanoate
CID 14460596
2-[(benzylamino)methyl]butanamide
CID 71433052
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate?
The IUPAC name of methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate (CID 102459243) is methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate.
What is the SMILES notation for methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate?
The canonical SMILES for methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate is COC(=O)C(CNCc1ccccc1)Cc1ccco1.
What is the InChIKey of methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate?
The InChIKey is UNTOPCDLUHPFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-16(18)14(10-15-8-5-9-20-15)12-17-11-13-6-3-2-4-7-13/h2-9,14,17H,10-12H2,1H3.
What are the key properties of methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate?
methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate has a molecular weight of 273.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate is sourced from PubChem (CID 102459243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).