1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione

C19H28N2O2 — CID 119412248

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
SMILESCCCCCc1ccc(C(=O)CCC(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C19H28N2O2/c1-2-3-4-5-15-6-8-16(9-7-15)18(22)10-11-19(23)21-13-12-17(20)14-21/h6-9,17H,2-5,10-14,20H2,1H3/t17-/m1/s1
InChIKeyYDXMLBBKOHYPNC-QGZVFWFLSA-N
MW316.44 g/mol
LogP2.94
Rot. Bonds8

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione (PubChem CID 119412248) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
PubChem CID119412248
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
SMILESCCCCCc1ccc(C(=O)CCC(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C19H28N2O2/c1-2-3-4-5-15-6-8-16(9-7-15)18(22)10-11-19(23)21-13-12-17(20)14-21/h6-9,17H,2-5,10-14,20H2,1H3/t17-/m1/s1
InChIKeyYDXMLBBKOHYPNC-QGZVFWFLSA-N
XLogP2.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
CID 119411621
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride
CID 119410112
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(4-propylphenyl)butane-1,4-dione
CID 120819501
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119409422
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036
1-(3-aminopiperidin-1-yl)-2-(4-butylphenyl)ethanone;hydrochloride
CID 119381458
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione (CID 119412248) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione is CCCCCc1ccc(C(=O)CCC(=O)N2CC[C@@H](N)C2)cc1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione?
The InChIKey is YDXMLBBKOHYPNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-3-4-5-15-6-8-16(9-7-15)18(22)10-11-19(23)21-13-12-17(20)14-21/h6-9,17H,2-5,10-14,20H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione has a molecular weight of 316.44 g/mol, XLogP of 2.94, 8 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-(4-pentylphenyl)butane-1,4-dione is sourced from PubChem (CID 119412248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).