4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid

C12H22N2O2 — CID 103236006

IUPAC4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
SMILESCCN1CCCC1CNCC(C)=CC(=O)O
InChIInChI=1S/C12H22N2O2/c1-3-14-6-4-5-11(14)9-13-8-10(2)7-12(15)16/h7,11,13H,3-6,8-9H2,1-2H3,(H,15,16)
InChIKeyBTRQMJWBXLKFEM-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.09
Rot. Bonds6

About 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid

4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid (PubChem CID 103236006) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
PubChem CID103236006
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
SMILESCCN1CCCC1CNCC(C)=CC(=O)O
InChIInChI=1S/C12H22N2O2/c1-3-14-6-4-5-11(14)9-13-8-10(2)7-12(15)16/h7,11,13H,3-6,8-9H2,1-2H3,(H,15,16)
InChIKeyBTRQMJWBXLKFEM-UHFFFAOYSA-N
XLogP1.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.09
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-[(1-ethylpyrrolidin-2-yl)methylamino]-N-methylacetamide
CID 43180041
methyl 2-[(1-ethylpyrrolidin-2-yl)methylamino]acetate
CID 43180071
4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
CID 77005923
1-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]piperidine-4-carboxylic acid
CID 103236027
4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 79319274
N-cyclopropyl-N-ethyl-2-[(1-ethylpyrrolidin-2-yl)methylamino]acetamide
CID 54957535
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methanethiol
CID 143677911
3-[(1-ethylpyrrolidin-2-yl)methylamino]propanamide
CID 43090000
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid
CID 104690512
2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-(2-methylphenyl)acetamide
CID 43180059

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid (CID 103236006) is 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid is CCN1CCCC1CNCC(C)=CC(=O)O.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid?
The InChIKey is BTRQMJWBXLKFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-14-6-4-5-11(14)9-13-8-10(2)7-12(15)16/h7,11,13H,3-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid?
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103236006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).