4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid

C11H19NO2 — CID 77074093

IUPAC4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(C)CC1CCC1)C(=O)O
InChIInChI=1S/C11H19NO2/c1-9(11(13)14)6-7-12(2)8-10-4-3-5-10/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)
InChIKeyWOSIVNVTDLRBTQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds5

About 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid

4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid (PubChem CID 77074093) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid
PubChem CID77074093
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(C)CC1CCC1)C(=O)O
InChIInChI=1S/C11H19NO2/c1-9(11(13)14)6-7-12(2)8-10-4-3-5-10/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)
InChIKeyWOSIVNVTDLRBTQ-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid (CID 77074093) is 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid is CC(=CCN(C)CC1CCC1)C(=O)O.
What is the InChIKey of 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is WOSIVNVTDLRBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(11(13)14)6-7-12(2)8-10-4-3-5-10/h6,10H,3-5,7-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid?
4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).