(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid

C11H13NO4 — CID 82238971

IUPAC(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1occc1CN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H13NO4/c1-8-9(5-6-16-8)7-12(2)10(13)3-4-11(14)15/h3-6H,7H2,1-2H3,(H,14,15)/b4-3+
InChIKeyBIXCMDCVORNKRE-ONEGZZNKSA-N
MW223.23 g/mol
LogP1.19
Rot. Bonds4

About (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid

(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 82238971) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID82238971
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1occc1CN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H13NO4/c1-8-9(5-6-16-8)7-12(2)10(13)3-4-11(14)15/h3-6H,7H2,1-2H3,(H,14,15)/b4-3+
InChIKeyBIXCMDCVORNKRE-ONEGZZNKSA-N
XLogP1.19
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 39242195
2-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 61426198
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
3-methyl-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]but-2-enoic acid
CID 77006372
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918199
2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 61426214
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426211
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918815
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61424320
N-methyl-4-(methylamino)-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426651

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 82238971) is (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid is Cc1occc1CN(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is BIXCMDCVORNKRE-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8-9(5-6-16-8)7-12(2)10(13)3-4-11(14)15/h3-6H,7H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82238971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).