1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 63032493

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(CSCC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO3S/c1-11-3-2-4-12(7-11)9-20-10-14(17)16-6-5-13(8-16)15(18)19/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,19)
InChIKeyJWAMVRVNHGQKSM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.16
Rot. Bonds5

About 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032493) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63032493
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(CSCC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO3S/c1-11-3-2-4-12(7-11)9-20-10-14(17)16-6-5-13(8-16)15(18)19/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,19)
InChIKeyJWAMVRVNHGQKSM-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 25472870
N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480953
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354011
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353854
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 63032493) is 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid is Cc1cccc(CSCC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JWAMVRVNHGQKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-3-2-4-12(7-11)9-20-10-14(17)16-6-5-13(8-16)15(18)19/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).