tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate

C15H21NO3S — CID 10613806

IUPACtert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-9-12(17)13(10-16)20-11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyKSBQTJRAXDQCRV-STQMWFEESA-N
MW295.40 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10613806) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
PubChem CID10613806
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Sc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-9-12(17)13(10-16)20-11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyKSBQTJRAXDQCRV-STQMWFEESA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3-hydroxy-4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 126847608
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
3-hydroxy-4-(4-phenylmethoxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 18425839
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate (CID 10613806) is tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Sc2ccccc2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is KSBQTJRAXDQCRV-STQMWFEESA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-9-12(17)13(10-16)20-11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10613806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).