1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

C15H20N2O3S — CID 122004198

IUPAC1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC(C(=O)O)C1)Sc1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-11(21-13-5-3-2-4-6-13)9-16-15(20)17-8-7-12(10-17)14(18)19/h2-6,11-12H,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyKXNHLWQBONUJJI-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.28
Rot. Bonds5

About 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004198) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID122004198
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC(C(=O)O)C1)Sc1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-11(21-13-5-3-2-4-6-13)9-16-15(20)17-8-7-12(10-17)14(18)19/h2-6,11-12H,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyKXNHLWQBONUJJI-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104591978
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
(2S)-2-(hydroxymethyl)-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboxamide
CID 111508836
(3S)-3-(1H-imidazol-2-yl)-N-[(2R)-2-phenylsulfanylpropyl]piperidine-1-carboxamide
CID 95968867
1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 113405670
1-(2-phenoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 122002152
1-(2-phenoxypropylcarbamoyl)piperidine-3-carboxylic acid
CID 122002158
1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004339
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 122004198) is 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is CC(CNC(=O)N1CCC(C(=O)O)C1)Sc1ccccc1.
What is the InChIKey of 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KXNHLWQBONUJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11(21-13-5-3-2-4-6-13)9-16-15(20)17-8-7-12(10-17)14(18)19/h2-6,11-12H,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).