1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H20N2O3S — CID 122015109

IUPAC1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCSc1cccc(CNC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H20N2O3S/c1-2-21-13-5-3-4-11(8-13)9-16-15(20)17-7-6-12(10-17)14(18)19/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUJCSLWYRUVCOID-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.41
Rot. Bonds5

About 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122015109) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122015109
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCSc1cccc(CNC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H20N2O3S/c1-2-21-13-5-3-4-11(8-13)9-16-15(20)17-7-6-12(10-17)14(18)19/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUJCSLWYRUVCOID-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
1-N-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 108898738
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007190
1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
1-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004545
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136433

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122015109) is 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCSc1cccc(CNC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UJCSLWYRUVCOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-21-13-5-3-4-11(8-13)9-16-15(20)17-7-6-12(10-17)14(18)19/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).