1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid

C14H18BrNO3S — CID 79981392

IUPAC1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2cc(C)c(Br)s2)C1
InChIInChI=1S/C14H18BrNO3S/c1-3-4-14(13(18)19)5-6-16(8-14)12(17)10-7-9(2)11(15)20-10/h7H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyRZSKVFOPUPIZBP-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.54
Rot. Bonds4

About 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid

1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 79981392) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID79981392
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2cc(C)c(Br)s2)C1
InChIInChI=1S/C14H18BrNO3S/c1-3-4-14(13(18)19)5-6-16(8-14)12(17)10-7-9(2)11(15)20-10/h7H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyRZSKVFOPUPIZBP-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145995
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
1-(4-methoxythiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 81127835
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
1-(2,5-dimethylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138048
(5-bromo-4-methylthiophen-2-yl)-(3,3-dimethylazetidin-1-yl)methanone
CID 130702895
1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79986679
7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79964208

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid (CID 79981392) is 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)c2cc(C)c(Br)s2)C1.
What is the InChIKey of 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is RZSKVFOPUPIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-3-4-14(13(18)19)5-6-16(8-14)12(17)10-7-9(2)11(15)20-10/h7H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 360.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79981392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).