1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride

C11H21ClN2O2 — CID 119934596

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride
SMILESC=CCCOC(C)C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C11H20N2O2.ClH/c1-3-4-7-15-9(2)11(14)13-6-5-10(12)8-13;/h3,9-10H,1,4-8,12H2,2H3;1H/t9?,10-;/m0./s1
InChIKeyIORDIAFUTNEMLF-FTCYEJDNSA-N
MW248.75 g/mol
LogP0.95
Rot. Bonds5

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride (PubChem CID 119934596) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride
PubChem CID119934596
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride
SMILESC=CCCOC(C)C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C11H20N2O2.ClH/c1-3-4-7-15-9(2)11(14)13-6-5-10(12)8-13;/h3,9-10H,1,4-8,12H2,2H3;1H/t9?,10-;/m0./s1
InChIKeyIORDIAFUTNEMLF-FTCYEJDNSA-N
XLogP0.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119542360
2-but-3-enoxy-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119542361
1-[(3R)-3-aminopyrrolidin-1-yl]-2-butoxypropan-1-one
CID 119412902
2-but-3-enoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119648320
2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 86851050
1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
CID 86849553
1-(4-aminopiperidin-1-yl)-2-butoxypropan-1-one;hydrochloride
CID 119376332
tert-butyl N-[[(3R)-1-[(2R)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169714
2-methylpropyl 3-aminopyrrolidine-1-carboxylate
CID 62067213
2-methylpropyl (3R)-3-aminopyrrolidine-1-carboxylate
CID 94340136
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
(2R)-2-but-3-enoxy-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95348371

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride (CID 119934596) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride is C=CCCOC(C)C(=O)N1CC[C@H](N)C1.Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride?
The InChIKey is IORDIAFUTNEMLF-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c1-3-4-7-15-9(2)11(14)13-6-5-10(12)8-13;/h3,9-10H,1,4-8,12H2,2H3;1H/t9?,10-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride has a molecular weight of 248.75 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-but-3-enoxypropan-1-one;hydrochloride is sourced from PubChem (CID 119934596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).