1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone

C10H18N2O — CID 161162625

IUPAC1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone
SMILESC=CC[C@@H]1CN(C(C)=O)C[C@H]1CN
InChIInChI=1S/C10H18N2O/c1-3-4-9-6-12(8(2)13)7-10(9)5-11/h3,9-10H,1,4-7,11H2,2H3/t9-,10-/m1/s1
InChIKeyVMMBVKUWMWGVJH-NXEZZACHSA-N
MW182.27 g/mol
LogP0.62
Rot. Bonds3

About 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone

1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone (PubChem CID 161162625) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone
PubChem CID161162625
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone
SMILESC=CC[C@@H]1CN(C(C)=O)C[C@H]1CN
InChIInChI=1S/C10H18N2O/c1-3-4-9-6-12(8(2)13)7-10(9)5-11/h3,9-10H,1,4-7,11H2,2H3/t9-,10-/m1/s1
InChIKeyVMMBVKUWMWGVJH-NXEZZACHSA-N
XLogP0.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone (CID 161162625) is 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone is C=CC[C@@H]1CN(C(C)=O)C[C@H]1CN.
What is the InChIKey of 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone?
The InChIKey is VMMBVKUWMWGVJH-NXEZZACHSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-9-6-12(8(2)13)7-10(9)5-11/h3,9-10H,1,4-7,11H2,2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone?
1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone has a molecular weight of 182.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 161162625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).