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

C9H16N2O — CID 139497940

IUPAC1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone
SMILESC=CC[C@H]1[C@@H](C(C)=O)NC[C@@H]1N
InChIInChI=1S/C9H16N2O/c1-3-4-7-8(10)5-11-9(7)6(2)12/h3,7-9,11H,1,4-5,10H2,2H3/t7-,8+,9-/m1/s1
InChIKeyBOEVHNKZVZRDER-HRDYMLBCSA-N
MW168.24 g/mol
LogP0.07
Rot. Bonds3

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

1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone (PubChem CID 139497940) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone
PubChem CID139497940
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone
SMILESC=CC[C@H]1[C@@H](C(C)=O)NC[C@@H]1N
InChIInChI=1S/C9H16N2O/c1-3-4-7-8(10)5-11-9(7)6(2)12/h3,7-9,11H,1,4-5,10H2,2H3/t7-,8+,9-/m1/s1
InChIKeyBOEVHNKZVZRDER-HRDYMLBCSA-N
XLogP0.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone (CID 139497940) is 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone is C=CC[C@H]1[C@@H](C(C)=O)NC[C@@H]1N.
What is the InChIKey of 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone?
The InChIKey is BOEVHNKZVZRDER-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-7-8(10)5-11-9(7)6(2)12/h3,7-9,11H,1,4-5,10H2,2H3/t7-,8+,9-/m1/s1.
What are the key properties of 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone?
1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone has a molecular weight of 168.24 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-4-amino-3-prop-2-enylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 139497940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).