(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide

C17H22N2O4 — CID 146101887

IUPAC(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC[C@@]2(C)C(N)=O)cc1
InChIInChI=1S/C17H22N2O4/c1-17(16(18)22)10-3-11-19(17)15(21)9-8-14(20)12-4-6-13(23-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,18,22)/t17-/m0/s1
InChIKeyIQBXUVWUFUZNBP-KRWDZBQOSA-N
MW318.37 g/mol
LogP1.52
Rot. Bonds6

About (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide

(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 146101887) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID146101887
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC[C@@]2(C)C(N)=O)cc1
InChIInChI=1S/C17H22N2O4/c1-17(16(18)22)10-3-11-19(17)15(21)9-8-14(20)12-4-6-13(23-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,18,22)/t17-/m0/s1
InChIKeyIQBXUVWUFUZNBP-KRWDZBQOSA-N
XLogP1.52
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 99946284
methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate
CID 99831380
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 133125787
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-(4-methoxyphenyl)-4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)butane-1,4-dione
CID 50964654
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
2-methyl-1-(5-oxo-5-phenylpentanoyl)piperidine-2-carboxylic acid
CID 91839356
1-(4-methoxybenzoyl)-2,2-dimethylpiperidin-3-one
CID 115269266
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide (CID 146101887) is (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide is COc1ccc(C(=O)CCC(=O)N2CCC[C@@]2(C)C(N)=O)cc1.
What is the InChIKey of (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is IQBXUVWUFUZNBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(16(18)22)10-3-11-19(17)15(21)9-8-14(20)12-4-6-13(23-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,18,22)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide?
(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146101887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).