1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C18H21NO4 — CID 23337618

IUPAC1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCCC1C(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H21NO4/c20-16(14-7-6-12-3-1-4-13(12)11-14)8-9-17(21)19-10-2-5-15(19)18(22)23/h6-7,11,15H,1-5,8-10H2,(H,22,23)
InChIKeyOOKGCZJYMQVFJM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.21
Rot. Bonds5

About 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337618) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337618
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCCC1C(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H21NO4/c20-16(14-7-6-12-3-1-4-13(12)11-14)8-9-17(21)19-10-2-5-15(19)18(22)23/h6-7,11,15H,1-5,8-10H2,(H,22,23)
InChIKeyOOKGCZJYMQVFJM-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 120686796
(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122114947
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
1-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-2-carboxylic acid
CID 82183559
1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione
CID 96556481
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 23337618) is 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is O=C(CCC(=O)N1CCCC1C(=O)O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OOKGCZJYMQVFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16(14-7-6-12-3-1-4-13(12)11-14)8-9-17(21)19-10-2-5-15(19)18(22)23/h6-7,11,15H,1-5,8-10H2,(H,22,23).
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).