(E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid

C9H11NO3 — CID 130597781

IUPAC(E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid
SMILESCc1ccoc1CN/C=C/C(=O)O
InChIInChI=1S/C9H11NO3/c1-7-3-5-13-8(7)6-10-4-2-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)/b4-2+
InChIKeyHFJBXQLDKUBFOX-DUXPYHPUSA-N
MW181.19 g/mol
LogP1.28
Rot. Bonds4

About (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid

(E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid (PubChem CID 130597781) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid
PubChem CID130597781
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid
SMILESCc1ccoc1CN/C=C/C(=O)O
InChIInChI=1S/C9H11NO3/c1-7-3-5-13-8(7)6-10-4-2-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)/b4-2+
InChIKeyHFJBXQLDKUBFOX-DUXPYHPUSA-N
XLogP1.28
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(3-methylfuran-2-yl)methyl]but-2-enamide
CID 130597720
(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
CID 103246624
(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid
CID 103241066
2,2-difluoro-1-methyl-N-[(3-methylfuran-2-yl)methyl]cyclopropane-1-carboxamide
CID 126791120
(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid
CID 103256398
(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
CID 103252130
3-methyl-2-[(3-methylfuran-2-yl)methylamino]butanamide
CID 103699283
(1R)-N-[(3-methylfuran-2-yl)methyl]-1-phenylethanamine
CID 114986470
N-[(3-methylfuran-2-yl)methyl]-1-phenylethanamine
CID 115651338
N-hydroxy-1-(3-methylfuran-2-yl)methanesulfonamide
CID 138628454
(3-methylfuran-2-yl)methylthiourea
CID 130597728
methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate
CID 75501532

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid (CID 130597781) is (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid is Cc1ccoc1CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid?
The InChIKey is HFJBXQLDKUBFOX-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7-3-5-13-8(7)6-10-4-2-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)/b4-2+.
What are the key properties of (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid?
(E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-methylfuran-2-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 130597781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).