1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid

C13H17ClN2O3S — CID 103996340

IUPAC1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2O3S/c1-13(11(17)18)6-2-8-16(13)12(19)15-7-5-9-3-4-10(14)20-9/h3-4H,2,5-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyPTIZAGKEKCDGBV-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.59
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 103996340) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID103996340
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2O3S/c1-13(11(17)18)6-2-8-16(13)12(19)15-7-5-9-3-4-10(14)20-9/h3-4H,2,5-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyPTIZAGKEKCDGBV-UHFFFAOYSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 106039910
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-methyl-1-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 106404494
2-methyl-1-(propylcarbamoyl)piperidine-2-carboxylic acid
CID 104595535
1-[2-(dimethylsulfamoyl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 106341166
1-(2-aminoethylcarbamoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597979
2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 116644863
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111536745
2-[1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 106032552
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 103996340) is 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PTIZAGKEKCDGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-13(11(17)18)6-2-8-16(13)12(19)15-7-5-9-3-4-10(14)20-9/h3-4H,2,5-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 316.81 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).