1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C17H17BrN2O3 — CID 122087002

IUPAC1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)c2ccccc2c1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H17BrN2O3/c1-10-8-14(18)12-4-2-3-5-13(12)15(10)19-17(23)20-7-6-11(9-20)16(21)22/h2-5,8,11H,6-7,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyOFOOEWDLCNBIHJ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.85
Rot. Bonds2

About 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122087002) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122087002
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)c2ccccc2c1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H17BrN2O3/c1-10-8-14(18)12-4-2-3-5-13(12)15(10)19-17(23)20-7-6-11(9-20)16(21)22/h2-5,8,11H,6-7,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyOFOOEWDLCNBIHJ-UHFFFAOYSA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
1-[(4-bromo-2-methoxy-6-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122077474
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[(2-bromo-6-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 107601918
1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089042
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122087002) is 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid is Cc1cc(Br)c2ccccc2c1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OFOOEWDLCNBIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-10-8-14(18)12-4-2-3-5-13(12)15(10)19-17(23)20-7-6-11(9-20)16(21)22/h2-5,8,11H,6-7,9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 377.24 g/mol, XLogP of 3.85, 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-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).