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

C16H19BrN2O3 — CID 122000501

IUPAC1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCc3c(Br)cccc32)C1
InChIInChI=1S/C16H19BrN2O3/c1-16(14(20)21)7-8-19(9-16)15(22)18-13-6-5-10-11(13)3-2-4-12(10)17/h2-4,13H,5-9H2,1H3,(H,18,22)(H,20,21)
InChIKeyWYGZUNKNAFDLPL-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.94
Rot. Bonds2

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

1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122000501) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122000501
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCc3c(Br)cccc32)C1
InChIInChI=1S/C16H19BrN2O3/c1-16(14(20)21)7-8-19(9-16)15(22)18-13-6-5-10-11(13)3-2-4-12(10)17/h2-4,13H,5-9H2,1H3,(H,18,22)(H,20,21)
InChIKeyWYGZUNKNAFDLPL-UHFFFAOYSA-N
XLogP2.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122003795
1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122009406
3-methyl-1-[[(1R)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015160
3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122014504
1-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005444
3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122012776
3-methyl-1-[(2-phenyloxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004919
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
1-[(6-cyclopropyl-2-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094283
2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-N-cyclopropylpropanamide
CID 103721645
2-amino-N-(4-bromo-2,3-dihydro-1H-inden-1-yl)-2-phenylpropanamide
CID 120591629

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122000501) is 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC2CCc3c(Br)cccc32)C1.
What is the InChIKey of 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WYGZUNKNAFDLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-16(14(20)21)7-8-19(9-16)15(22)18-13-6-5-10-11(13)3-2-4-12(10)17/h2-4,13H,5-9H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 367.24 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122000501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).