1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one

C11H20N2O2 — CID 119411303

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
SMILESC=CCOCCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C11H20N2O2/c1-2-7-15-8-3-4-11(14)13-6-5-10(12)9-13/h2,10H,1,3-9,12H2/t10-/m1/s1
InChIKeyYGQFAUPOKDKKNU-SNVBAGLBSA-N
MW212.29 g/mol
LogP0.53
Rot. Bonds6

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one (PubChem CID 119411303) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
PubChem CID119411303
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
SMILESC=CCOCCCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C11H20N2O2/c1-2-7-15-8-3-4-11(14)13-6-5-10(12)9-13/h2,10H,1,3-9,12H2/t10-/m1/s1
InChIKeyYGQFAUPOKDKKNU-SNVBAGLBSA-N
XLogP0.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.53
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

1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
CID 111561657
4-prop-2-enoxy-1-pyrrolidin-1-ylbutan-1-one
CID 101499982
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-[(3R)-3-aminopiperidin-1-yl]-4-ethoxybutan-1-one
CID 102978557
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[(3R)-3-aminopiperidin-1-yl]pent-4-en-1-one
CID 94547441
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-methylpropoxy)propan-1-one;hydrochloride
CID 119410008
5-[(3R)-3-aminopyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119412942
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one (CID 119411303) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one is C=CCOCCCC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one?
The InChIKey is YGQFAUPOKDKKNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-7-15-8-3-4-11(14)13-6-5-10(12)9-13/h2,10H,1,3-9,12H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one is sourced from PubChem (CID 119411303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).