1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid

C14H19BrN2O3S — CID 106978504

IUPAC1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCc1sccc1Br
InChIInChI=1S/C14H19BrN2O3S/c1-2-5-14(12(18)19)6-3-7-17(14)13(20)16-9-11-10(15)4-8-21-11/h4,8H,2-3,5-7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyKLFLCEYOVWPSIV-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.44
Rot. Bonds5

About 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid

1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978504) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978504
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCc1sccc1Br
InChIInChI=1S/C14H19BrN2O3S/c1-2-5-14(12(18)19)6-3-7-17(14)13(20)16-9-11-10(15)4-8-21-11/h4,8H,2-3,5-7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyKLFLCEYOVWPSIV-UHFFFAOYSA-N
XLogP3.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylthiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978501
2-ethyl-1-(thiophen-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83071359
1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978368
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
1-(3-methoxythiophene-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977155
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
2-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83064829
1-[(5-amino-5-oxopentyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106238959
1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978357
1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978406
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106978504) is 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)NCc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is KLFLCEYOVWPSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-2-5-14(12(18)19)6-3-7-17(14)13(20)16-9-11-10(15)4-8-21-11/h4,8H,2-3,5-7,9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 375.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).