1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride

C20H31ClN2O4 — CID 119409422

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CC[C@@H](N)C2)cc1OCCC.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-3-11-25-18-7-5-15(13-19(18)26-12-4-2)17(23)6-8-20(24)22-10-9-16(21)14-22;/h5,7,13,16H,3-4,6,8-12,14,21H2,1-2H3;1H/t16-;/m1./s1
InChIKeyVXRNPYBBKRRUKO-PKLMIRHRSA-N
MW398.93 g/mol
LogP3.21
Rot. Bonds10

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 119409422) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID119409422
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CC[C@@H](N)C2)cc1OCCC.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-3-11-25-18-7-5-15(13-19(18)26-12-4-2)17(23)6-8-20(24)22-10-9-16(21)14-22;/h5,7,13,16H,3-4,6,8-12,14,21H2,1-2H3;1H/t16-;/m1./s1
InChIKeyVXRNPYBBKRRUKO-PKLMIRHRSA-N
XLogP3.21
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119373019
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
CID 119411621
[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
CID 119413073
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride (CID 119409422) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride is CCCOc1ccc(C(=O)CCC(=O)N2CC[C@@H](N)C2)cc1OCCC.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is VXRNPYBBKRRUKO-PKLMIRHRSA-N. The full InChI is InChI=1S/C20H30N2O4.ClH/c1-3-11-25-18-7-5-15(13-19(18)26-12-4-2)17(23)6-8-20(24)22-10-9-16(21)14-22;/h5,7,13,16H,3-4,6,8-12,14,21H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119409422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).