benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate

C20H21NO3S — CID 102189316

IUPACbenzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1[C@H](O)[C@H](Sc2ccccc2)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-15-19(22)18(25-17-10-6-3-7-11-17)12-13-21(15)20(23)24-14-16-8-4-2-5-9-16/h2-13,15,18-19,22H,14H2,1H3/t15-,18-,19+/m1/s1
InChIKeyUJTHBFQVPWZGTI-LZQZEXGQSA-N
MW355.46 g/mol
LogP4.06
Rot. Bonds4

About benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102189316) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102189316
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namebenzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1[C@H](O)[C@H](Sc2ccccc2)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-15-19(22)18(25-17-10-6-3-7-11-17)12-13-21(15)20(23)24-14-16-8-4-2-5-9-16/h2-13,15,18-19,22H,14H2,1H3/t15-,18-,19+/m1/s1
InChIKeyUJTHBFQVPWZGTI-LZQZEXGQSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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CID 59273085
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CID 139381248
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl 2,6-dimethylpiperidine-1-carboxylate
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benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 101481463
benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 162361679
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dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
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benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
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3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102189316) is benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1[C@H](O)[C@H](Sc2ccccc2)C=CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UJTHBFQVPWZGTI-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-19(22)18(25-17-10-6-3-7-11-17)12-13-21(15)20(23)24-14-16-8-4-2-5-9-16/h2-13,15,18-19,22H,14H2,1H3/t15-,18-,19+/m1/s1.
What are the key properties of benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102189316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).