4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid

C10H18N2O2 — CID 77006336

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(CN)C1
InChIInChI=1S/C10H18N2O2/c1-8(4-10(13)14)6-12-3-2-9(5-11)7-12/h4,9H,2-3,5-7,11H2,1H3,(H,13,14)
InChIKeyOWGDUKOFPJXJJO-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.30
Rot. Bonds4

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 77006336) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID77006336
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(CN)C1
InChIInChI=1S/C10H18N2O2/c1-8(4-10(13)14)6-12-3-2-9(5-11)7-12/h4,9H,2-3,5-7,11H2,1H3,(H,13,14)
InChIKeyOWGDUKOFPJXJJO-UHFFFAOYSA-N
XLogP0.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid (CID 77006336) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCC(CN)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is OWGDUKOFPJXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(4-10(13)14)6-12-3-2-9(5-11)7-12/h4,9H,2-3,5-7,11H2,1H3,(H,13,14).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).