2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid

C13H22N2O3 — CID 76991543

IUPAC2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCN1CCCC1
InChIInChI=1S/C13H22N2O3/c1-10(11(2)13(17)18)12(16)14-6-5-9-15-7-3-4-8-15/h3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVRWTYRNFTHZIQV-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.01
Rot. Bonds6

About 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid (PubChem CID 76991543) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
PubChem CID76991543
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCN1CCCC1
InChIInChI=1S/C13H22N2O3/c1-10(11(2)13(17)18)12(16)14-6-5-9-15-7-3-4-8-15/h3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVRWTYRNFTHZIQV-UHFFFAOYSA-N
XLogP1.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid
CID 76991514
2-oxo-N-(3-piperidin-1-ylpropyl)propanamide
CID 121311935
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
N-[5-(azepan-1-yl)pentyl]acetamide
CID 110441166
(3S)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 95903528
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 60668593
2-(methylamino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 43362949
N-[2-(4-pyrrolidin-1-ylbutylcarbamoylamino)ethyl]acetamide
CID 47239682
2-bromo-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 114327405
2,3-dimethyl-N-(4-morpholin-4-ylbutyl)but-2-enamide
CID 123810381
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid (CID 76991543) is 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCCN1CCCC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
The InChIKey is VRWTYRNFTHZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(11(2)13(17)18)12(16)14-6-5-9-15-7-3-4-8-15/h3-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid is sourced from PubChem (CID 76991543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).