3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid

C15H21NO3S — CID 66855801

IUPAC3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(CCCSCc2ccccc2)C1
InChIInChI=1S/C15H21NO3S/c17-14-10-16(15(18)19)9-13(14)7-4-8-20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,19)
InChIKeyMFJFGOMVZMCPJJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.67
Rot. Bonds6

About 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid

3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 66855801) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID66855801
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(CCCSCc2ccccc2)C1
InChIInChI=1S/C15H21NO3S/c17-14-10-16(15(18)19)9-13(14)7-4-8-20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,19)
InChIKeyMFJFGOMVZMCPJJ-UHFFFAOYSA-N
XLogP2.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 66855799
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
4-benzylsulfanylbutanoic acid
CID 22388924
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone
CID 75434924
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289
5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one
CID 19378154
4-[(dibenzylamino)methyl]-3-hydroxypiperidine-1-carboxylic acid
CID 69055536
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid (CID 66855801) is 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid is O=C(O)N1CC(O)C(CCCSCc2ccccc2)C1.
What is the InChIKey of 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is MFJFGOMVZMCPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-14-10-16(15(18)19)9-13(14)7-4-8-20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,19).
What are the key properties of 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid?
3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfanylpropyl)-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66855801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).