4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one

C13H25N3O2 — CID 103155852

IUPAC4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
SMILESCOC(CN)CC(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C13H25N3O2/c1-18-12(9-14)8-13(17)16-7-4-11(10-16)15-5-2-3-6-15/h11-12H,2-10,14H2,1H3
InChIKeyGVLFYTVMPSISJP-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.05
Rot. Bonds5

About 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one

4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 103155852) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
PubChem CID103155852
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
SMILESCOC(CN)CC(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C13H25N3O2/c1-18-12(9-14)8-13(17)16-7-4-11(10-16)15-5-2-3-6-15/h11-12H,2-10,14H2,1H3
InChIKeyGVLFYTVMPSISJP-UHFFFAOYSA-N
XLogP0.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-methoxy-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103532964
4-amino-1-(3-hydroxypiperidin-1-yl)-3-methoxybutan-1-one
CID 103154344
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119877838
4-amino-3-methoxy-1-(4-methylazepan-1-yl)butan-1-one
CID 103155888
3-(aminomethyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 81087100
4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120592110
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120595485
4-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120595144
4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 120596449
4-amino-1-(4-cyclopentyloxypiperidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120591144

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one (CID 103155852) is 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one is COC(CN)CC(=O)N1CCC(N2CCCC2)C1.
What is the InChIKey of 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is GVLFYTVMPSISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-18-12(9-14)8-13(17)16-7-4-11(10-16)15-5-2-3-6-15/h11-12H,2-10,14H2,1H3.
What are the key properties of 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one?
4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 255.36 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 103155852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).