3-(dimethylcarbamoyl)but-3-enoic acid

C7H11NO3 — CID 54401310

IUPAC3-(dimethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C7H11NO3/c1-5(4-6(9)10)7(11)8(2)3/h1,4H2,2-3H3,(H,9,10)
InChIKeyVNPXNIBWDKBNRL-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.11
Rot. Bonds3

About 3-(dimethylcarbamoyl)but-3-enoic acid

3-(dimethylcarbamoyl)but-3-enoic acid (PubChem CID 54401310) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)but-3-enoic acid
PubChem CID54401310
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-(dimethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C7H11NO3/c1-5(4-6(9)10)7(11)8(2)3/h1,4H2,2-3H3,(H,9,10)
InChIKeyVNPXNIBWDKBNRL-UHFFFAOYSA-N
XLogP0.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethylcarbamoyl)but-3-enoic acid
CID 19792300
3-(Diethylcarbamoyl)but-3-enoic acid
CID 21489709
3-[Bis(prop-2-enyl)carbamoyl]but-3-enoic acid
CID 21807172
3-(Methylcarbamoyl)but-3-enoic acid
CID 53707065
3-(Dibutylcarbamoyl)but-3-enoic acid
CID 54154977
4-(Dimethylamino)-2-methylidene-4-oxobutanoic acid
CID 87805230
4-hydroxy-N,N-dimethyl-2-methylidenebutanamide
CID 123175239
3-[Methyl(prop-2-enyl)carbamoyl]but-3-enoic acid
CID 126687826
4-(Diethylamino)-2-methylidene-4-oxobutanoic acid
CID 126748970
3-[[(E)-but-2-enyl]-methylcarbamoyl]but-3-enoic acid
CID 137533542
3-[Bis(2-methylpropyl)carbamoyl]but-3-enoic acid
CID 139662487
3-[Bis(3-methylbutyl)carbamoyl]but-3-enoic acid
CID 139662488

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(dimethylcarbamoyl)but-3-enoic acid (CID 54401310) is 3-(dimethylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(dimethylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(dimethylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)N(C)C.
What is the InChIKey of 3-(dimethylcarbamoyl)but-3-enoic acid?
The InChIKey is VNPXNIBWDKBNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(4-6(9)10)7(11)8(2)3/h1,4H2,2-3H3,(H,9,10).
What are the key properties of 3-(dimethylcarbamoyl)but-3-enoic acid?
3-(dimethylcarbamoyl)but-3-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 54401310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).