methyl 4-amino-3-(5-methylfuran-2-yl)butanoate

C10H15NO3 — CID 66099339

IUPACmethyl 4-amino-3-(5-methylfuran-2-yl)butanoate
SMILESCOC(=O)CC(CN)c1ccc(C)o1
InChIInChI=1S/C10H15NO3/c1-7-3-4-9(14-7)8(6-11)5-10(12)13-2/h3-4,8H,5-6,11H2,1-2H3
InChIKeyKYHBDTLTYLHDQD-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.19
Rot. Bonds4

About methyl 4-amino-3-(5-methylfuran-2-yl)butanoate

methyl 4-amino-3-(5-methylfuran-2-yl)butanoate (PubChem CID 66099339) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 4-amino-3-(5-methylfuran-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(5-methylfuran-2-yl)butanoate
PubChem CID66099339
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 4-amino-3-(5-methylfuran-2-yl)butanoate
SMILESCOC(=O)CC(CN)c1ccc(C)o1
InChIInChI=1S/C10H15NO3/c1-7-3-4-9(14-7)8(6-11)5-10(12)13-2/h3-4,8H,5-6,11H2,1-2H3
InChIKeyKYHBDTLTYLHDQD-UHFFFAOYSA-N
XLogP1.19
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(5-methylfuran-2-yl)propan-1-ol
CID 83682054
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl 4-amino-3-(furan-3-yl)butanoate
CID 66096201
methyl 4-amino-3-thiophen-3-ylbutanoate
CID 101126903
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
propan-2-yl (2R)-2-hydroxy-2-(5-methylfuran-2-yl)acetate
CID 102354808
methyl 2-(5-methylfuran-2-yl)-3-methylsulfanylpropanoate
CID 117241145
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205
methyl 4-amino-3-(2,4,6-trimethoxyphenyl)butanoate
CID 66096615
ethyl (2R)-2-(methoxycarbonylamino)-2-(5-methylfuran-2-yl)acetate
CID 11096752
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 66096414

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(5-methylfuran-2-yl)butanoate?
The IUPAC name of methyl 4-amino-3-(5-methylfuran-2-yl)butanoate (CID 66099339) is methyl 4-amino-3-(5-methylfuran-2-yl)butanoate.
What is the SMILES notation for methyl 4-amino-3-(5-methylfuran-2-yl)butanoate?
The canonical SMILES for methyl 4-amino-3-(5-methylfuran-2-yl)butanoate is COC(=O)CC(CN)c1ccc(C)o1.
What is the InChIKey of methyl 4-amino-3-(5-methylfuran-2-yl)butanoate?
The InChIKey is KYHBDTLTYLHDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7-3-4-9(14-7)8(6-11)5-10(12)13-2/h3-4,8H,5-6,11H2,1-2H3.
What are the key properties of methyl 4-amino-3-(5-methylfuran-2-yl)butanoate?
methyl 4-amino-3-(5-methylfuran-2-yl)butanoate has a molecular weight of 197.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(5-methylfuran-2-yl)butanoate is sourced from PubChem (CID 66099339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).