2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid

C13H21NO3 — CID 77020299

IUPAC2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1(C)CCCC1
InChIInChI=1S/C13H21NO3/c1-9(10(2)12(16)17)11(15)14-8-13(3)6-4-5-7-13/h4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyMPOAQZQWIQJJJU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.10
Rot. Bonds4

About 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 77020299) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID77020299
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1(C)CCCC1
InChIInChI=1S/C13H21NO3/c1-9(10(2)12(16)17)11(15)14-8-13(3)6-4-5-7-13/h4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyMPOAQZQWIQJJJU-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylcycloheptyl)methyl]acetamide
CID 127751208
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77056626
N-(2-amino-2-sulfanylideneethyl)-N'-[(1-methylcyclopentyl)methyl]oxamide
CID 55261793
2,2-difluoro-N-[(1-methylcyclopentyl)methyl]acetamide
CID 103515473
5-[(1-methylcyclopentyl)methylamino]-5-oxopentanoic acid
CID 63822209
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
N-[(1,3-dimethylazetidin-3-yl)methyl]acetamide
CID 167168227
1-methyl-3-[(1-methylcyclobutyl)methyl]urea
CID 103735098
1-methyl-N-[(1-methylcyclobutyl)methyl]cyclopropane-1-carboxamide
CID 126990723
2-[1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81162365
1,1-diethyl-3-[(1-methylcyclopentyl)methyl]urea
CID 115618855

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid (CID 77020299) is 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC1(C)CCCC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is MPOAQZQWIQJJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(10(2)12(16)17)11(15)14-8-13(3)6-4-5-7-13/h4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).