2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid

C14H17BrN2O3 — CID 61372529

IUPAC2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCCC2CC(=O)O)c(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-9-4-5-12(11(15)7-9)16-14(20)17-6-2-3-10(17)8-13(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyYFWUCLWIPRGINT-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.23
Rot. Bonds3

About 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61372529) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID61372529
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(NC(=O)N2CCCC2CC(=O)O)c(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-9-4-5-12(11(15)7-9)16-14(20)17-6-2-3-10(17)8-13(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyYFWUCLWIPRGINT-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2,4-dibromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61476008
2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 107792195
2-[1-[(4-methoxy-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62871728
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042
N-(2-bromo-4-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942430
2-[1-[(2-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61190378
2-[1-[(4-fluoro-2-iodophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 79760864
2-[1-[2-(4-methylanilino)-2-oxoacetyl]pyrrolidin-2-yl]acetic acid
CID 61370466
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid (CID 61372529) is 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid is Cc1ccc(NC(=O)N2CCCC2CC(=O)O)c(Br)c1.
What is the InChIKey of 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is YFWUCLWIPRGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-4-5-12(11(15)7-9)16-14(20)17-6-2-3-10(17)8-13(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 341.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).