methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate

C12H22N2O2 — CID 77101776

IUPACmethyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCC(CN)C1)C(=O)OC
InChIInChI=1S/C12H22N2O2/c1-3-11(12(15)16-2)5-7-14-6-4-10(8-13)9-14/h5,10H,3-4,6-9,13H2,1-2H3
InChIKeyOYHGWUWRXHGQGA-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.78
Rot. Bonds5

About methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate

methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate (PubChem CID 77101776) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate
PubChem CID77101776
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCC(CN)C1)C(=O)OC
InChIInChI=1S/C12H22N2O2/c1-3-11(12(15)16-2)5-7-14-6-4-10(8-13)9-14/h5,10H,3-4,6-9,13H2,1-2H3
InChIKeyOYHGWUWRXHGQGA-UHFFFAOYSA-N
XLogP0.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate (CID 77101776) is methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate is CCC(=CCN1CCC(CN)C1)C(=O)OC.
What is the InChIKey of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate?
The InChIKey is OYHGWUWRXHGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-11(12(15)16-2)5-7-14-6-4-10(8-13)9-14/h5,10H,3-4,6-9,13H2,1-2H3.
What are the key properties of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate?
methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate is sourced from PubChem (CID 77101776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).