1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H19BrN2O3S — CID 63147067

IUPAC1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N(C)Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H19BrN2O3S/c1-3-14(12(18)19)4-5-17(9-14)13(20)16(2)7-11-6-10(15)8-21-11/h6,8H,3-5,7,9H2,1-2H3,(H,18,19)
InChIKeyNIROABORJLDEKX-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.25
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63147067) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63147067
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N(C)Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H19BrN2O3S/c1-3-14(12(18)19)4-5-17(9-14)13(20)16(2)7-11-6-10(15)8-21-11/h6,8H,3-5,7,9H2,1-2H3,(H,18,19)
InChIKeyNIROABORJLDEKX-UHFFFAOYSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63147067) is 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)N(C)Cc2cc(Br)cs2)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is NIROABORJLDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-3-14(12(18)19)4-5-17(9-14)13(20)16(2)7-11-6-10(15)8-21-11/h6,8H,3-5,7,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 375.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).