2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid

C15H19BrN2O3 — CID 61415894

IUPAC2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCN(Cc1ccc(Br)cc1)C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-17(10-11-4-6-12(16)7-5-11)15(21)18-8-2-3-13(18)9-14(19)20/h4-7,13H,2-3,8-10H2,1H3,(H,19,20)
InChIKeyCUSOZRGPUGJWNI-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.94
Rot. Bonds4

About 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61415894) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID61415894
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCN(Cc1ccc(Br)cc1)C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-17(10-11-4-6-12(16)7-5-11)15(21)18-8-2-3-13(18)9-14(19)20/h4-7,13H,2-3,8-10H2,1H3,(H,19,20)
InChIKeyCUSOZRGPUGJWNI-UHFFFAOYSA-N
XLogP2.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[4-[(dimethylamino)methyl]benzoyl]pyrrolidin-2-yl]acetic acid
CID 61372238
2-[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371561
2-[1-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 55012085
2-[1-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]piperidin-2-yl]acetic acid
CID 61196959
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
2-[1-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 55257886
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114237788
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid (CID 61415894) is 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid is CN(Cc1ccc(Br)cc1)C(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is CUSOZRGPUGJWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-17(10-11-4-6-12(16)7-5-11)15(21)18-8-2-3-13(18)9-14(19)20/h4-7,13H,2-3,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 355.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl-methylcarbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61415894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).