4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H21NO4 — CID 114118830

IUPAC4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC1CC(NC(=O)C(C)=C(C)C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO4/c1-7(8(2)12(16)17)11(15)14-9-6-10(18-5)13(9,3)4/h9-10H,6H2,1-5H3,(H,14,15)(H,16,17)
InChIKeySMPMHAJCHXBWJH-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.34
Rot. Bonds4

About 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 114118830) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID114118830
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC1CC(NC(=O)C(C)=C(C)C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO4/c1-7(8(2)12(16)17)11(15)14-9-6-10(18-5)13(9,3)4/h9-10H,6H2,1-5H3,(H,14,15)(H,16,17)
InChIKeySMPMHAJCHXBWJH-UHFFFAOYSA-N
XLogP1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2-oxoacetic acid
CID 104768155
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)prop-2-enamide
CID 130952253
N-(3-methoxy-2,2-dimethylcyclobutyl)prop-2-ynamide
CID 130677750
(2R)-2-amino-N-(3-methoxy-2,2-dimethylcyclobutyl)propanamide
CID 103797993
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
N-(3-methoxy-2,2-dimethylcyclobutyl)pyrrolidine-1-carboxamide
CID 103743813
2-[(3-methoxy-2,2-dimethylcyclobutyl)carbamoylamino]-3-methylbutanoic acid
CID 113364324
4-amino-N-(3-methoxy-2,2-dimethylcyclobutyl)butanamide
CID 103798000
1-cyclohexyl-3-(3-methoxy-2,2-dimethylcyclobutyl)urea
CID 103742031
1-ethyl-3-(3-methoxy-2,2-dimethylcyclobutyl)-1-methylurea
CID 103743870
3-amino-N-(3-methoxy-2,2-dimethylcyclobutyl)butanamide;hydrochloride
CID 119817878
3-methoxy-N,2,2-trimethylcyclobutan-1-amine
CID 66357766

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 114118830) is 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC1CC(NC(=O)C(C)=C(C)C(=O)O)C1(C)C.
What is the InChIKey of 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SMPMHAJCHXBWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(8(2)12(16)17)11(15)14-9-6-10(18-5)13(9,3)4/h9-10H,6H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 114118830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).