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

C14H24N2O3 — CID 76991514

IUPAC2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCN1CCCCC1
InChIInChI=1S/C14H24N2O3/c1-11(12(2)14(18)19)13(17)15-7-6-10-16-8-4-3-5-9-16/h3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBDCGMLDKQCQTHW-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.40
Rot. Bonds6

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

2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid (PubChem CID 76991514) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid
PubChem CID76991514
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCN1CCCCC1
InChIInChI=1S/C14H24N2O3/c1-11(12(2)14(18)19)13(17)15-7-6-10-16-8-4-3-5-9-16/h3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBDCGMLDKQCQTHW-UHFFFAOYSA-N
XLogP1.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.40
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-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 76991543
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
2-(methylamino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 43362949
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
2-(butan-2-ylamino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 60852471
3,3-dimethyl-5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 62933528
(3S)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 95903528
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid (CID 76991514) is 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCCN1CCCCC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid?
The InChIKey is BDCGMLDKQCQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11(12(2)14(18)19)13(17)15-7-6-10-16-8-4-3-5-9-16/h3-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.40, 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-piperidin-1-ylpropylamino)but-2-enoic acid is sourced from PubChem (CID 76991514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).