3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid

C18H19NO4S — CID 18425839

IUPAC3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(Sc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C18H19NO4S/c20-16-10-19(18(21)22)11-17(16)24-15-8-6-14(7-9-15)23-12-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H,21,22)
InChIKeyNUJNVXIDWNOPTA-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.08
Rot. Bonds5

About 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid

3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid (PubChem CID 18425839) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
PubChem CID18425839
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(Sc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C18H19NO4S/c20-16-10-19(18(21)22)11-17(16)24-15-8-6-14(7-9-15)23-12-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H,21,22)
InChIKeyNUJNVXIDWNOPTA-UHFFFAOYSA-N
XLogP3.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 18425778
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
(2R)-2-(4-phenylmethoxyphenyl)morpholine-4-carboxylic acid
CID 68617082
3-fluoro-4-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118207363
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylic acid
CID 22128556
4-phenylmethoxybenzoic acid
CID 68896574
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697
phenoxymethylbenzene;sulfuric acid
CID 68982967
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid (CID 18425839) is 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid is O=C(O)N1CC(O)C(Sc2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is NUJNVXIDWNOPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-16-10-19(18(21)22)11-17(16)24-15-8-6-14(7-9-15)23-12-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H,21,22).
What are the key properties of 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 18425839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).