1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20N2O4 — CID 122003795

IUPAC1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCc3c(O)cccc32)C1
InChIInChI=1S/C16H20N2O4/c1-16(14(20)21)7-8-18(9-16)15(22)17-12-6-5-11-10(12)3-2-4-13(11)19/h2-4,12,19H,5-9H2,1H3,(H,17,22)(H,20,21)
InChIKeyRGSBDTJSGCYSAE-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.89
Rot. Bonds2

About 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122003795) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122003795
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCc3c(O)cccc32)C1
InChIInChI=1S/C16H20N2O4/c1-16(14(20)21)7-8-18(9-16)15(22)17-12-6-5-11-10(12)3-2-4-13(11)19/h2-4,12,19H,5-9H2,1H3,(H,17,22)(H,20,21)
InChIKeyRGSBDTJSGCYSAE-UHFFFAOYSA-N
XLogP1.89
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122003795) is 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC2CCc3c(O)cccc32)C1.
What is the InChIKey of 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RGSBDTJSGCYSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(14(20)21)7-8-18(9-16)15(22)17-12-6-5-11-10(12)3-2-4-13(11)19/h2-4,12,19H,5-9H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).