1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H23FN2O3S — CID 122094719

IUPAC1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Sc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C17H23FN2O3S/c1-16(2,3)24-13-6-5-11(9-12(13)18)19-15(23)20-8-7-17(4,10-20)14(21)22/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyBVCSVJFUWZKBBG-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.04
Rot. Bonds3

About 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122094719) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122094719
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Sc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C17H23FN2O3S/c1-16(2,3)24-13-6-5-11(9-12(13)18)19-15(23)20-8-7-17(4,10-20)14(21)22/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyBVCSVJFUWZKBBG-UHFFFAOYSA-N
XLogP4.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078854
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122075810
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092750
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122094719) is 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)Sc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BVCSVJFUWZKBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-16(2,3)24-13-6-5-11(9-12(13)18)19-15(23)20-8-7-17(4,10-20)14(21)22/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122094719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).