tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate

C18H27NO3S — CID 66975114

IUPACtert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@@H](O)CCSc2ccccc2)C1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-11-9-14(13-19)16(20)10-12-23-15-7-5-4-6-8-15/h4-8,14,16,20H,9-13H2,1-3H3/t14-,16-/m0/s1
InChIKeySHMWAIJJBHROLH-HOCLYGCPSA-N
MW337.49 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate (PubChem CID 66975114) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
PubChem CID66975114
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@@H](O)CCSc2ccccc2)C1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-11-9-14(13-19)16(20)10-12-23-15-7-5-4-6-8-15/h4-8,14,16,20H,9-13H2,1-3H3/t14-,16-/m0/s1
InChIKeySHMWAIJJBHROLH-HOCLYGCPSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl 3-[(E)-1-hydroxyhex-4-enyl]pyrrolidine-1-carboxylate
CID 146430695
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate (CID 66975114) is tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([C@@H](O)CCSc2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is SHMWAIJJBHROLH-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-11-9-14(13-19)16(20)10-12-23-15-7-5-4-6-8-15/h4-8,14,16,20H,9-13H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66975114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).