methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate

C17H19NO4 — CID 119053068

IUPACmethyl 2-benzyl-3-(furan-3-carbonylamino)butanoate
SMILESCOC(=O)C(Cc1ccccc1)C(C)NC(=O)c1ccoc1
InChIInChI=1S/C17H19NO4/c1-12(18-16(19)14-8-9-22-11-14)15(17(20)21-2)10-13-6-4-3-5-7-13/h3-9,11-12,15H,10H2,1-2H3,(H,18,19)
InChIKeyCKOUQLGMFJRXCF-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.43
Rot. Bonds6

About methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate

methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate (PubChem CID 119053068) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-(furan-3-carbonylamino)butanoate
PubChem CID119053068
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-benzyl-3-(furan-3-carbonylamino)butanoate
SMILESCOC(=O)C(Cc1ccccc1)C(C)NC(=O)c1ccoc1
InChIInChI=1S/C17H19NO4/c1-12(18-16(19)14-8-9-22-11-14)15(17(20)21-2)10-13-6-4-3-5-7-13/h3-9,11-12,15H,10H2,1-2H3,(H,18,19)
InChIKeyCKOUQLGMFJRXCF-UHFFFAOYSA-N
XLogP2.43
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
N-[(2S)-4-oxo-4-phenylbutan-2-yl]furan-3-carboxamide
CID 97086513
1-phenylpropan-2-yl furan-3-carboxylate
CID 60617101
methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 129432504
2-benzyl-3-[2-(furan-3-carbonylamino)propanoylamino]propanoic acid
CID 119233505
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
N-[1-[(2-amino-2-phenylethyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 119527496
methyl 2-methyl-3-phenylpropanoate
CID 11105919
N-[1-[4-(aminomethyl)phenyl]ethyl]furan-3-carboxamide
CID 54936164
N-(3-oxobutan-2-yl)furan-3-carboxamide
CID 64997031
methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
CID 20708209

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate?
The IUPAC name of methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate (CID 119053068) is methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate.
What is the SMILES notation for methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate?
The canonical SMILES for methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate is COC(=O)C(Cc1ccccc1)C(C)NC(=O)c1ccoc1.
What is the InChIKey of methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate?
The InChIKey is CKOUQLGMFJRXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(18-16(19)14-8-9-22-11-14)15(17(20)21-2)10-13-6-4-3-5-7-13/h3-9,11-12,15H,10H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate?
methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate has a molecular weight of 301.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate is sourced from PubChem (CID 119053068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).