1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C15H20N2O3S — CID 122013375

IUPAC1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSc1ccccc1[C@@H](C)NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-10(12-5-3-4-6-13(12)21-2)16-15(20)17-8-7-11(9-17)14(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,16,20)(H,18,19)/t10-,11?/m1/s1
InChIKeyPWEQAPDRKRQULH-NFJWQWPMSA-N
MW308.40 g/mol
LogP2.59
Rot. Bonds4

About 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122013375) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122013375
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSc1ccccc1[C@@H](C)NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-10(12-5-3-4-6-13(12)21-2)16-15(20)17-8-7-11(9-17)14(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,16,20)(H,18,19)/t10-,11?/m1/s1
InChIKeyPWEQAPDRKRQULH-NFJWQWPMSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042
(3aS,6aR)-2-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013276
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011259
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121905

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122013375) is 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is CSc1ccccc1[C@@H](C)NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PWEQAPDRKRQULH-NFJWQWPMSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(12-5-3-4-6-13(12)21-2)16-15(20)17-8-7-11(9-17)14(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,16,20)(H,18,19)/t10-,11?/m1/s1.
What are the key properties of 1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.40 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-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122013375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).