tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate

C19H29NO6S — CID 123934090

IUPACtert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC(O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H29NO6S/c1-14-5-7-16(8-6-14)27(23,24)25-12-10-17(21)15-9-11-20(13-15)18(22)26-19(2,3)4/h5-8,15,17,21H,9-13H2,1-4H3
InChIKeyIOAQXLLOPVVYHY-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate (PubChem CID 123934090) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
PubChem CID123934090
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC(O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H29NO6S/c1-14-5-7-16(8-6-14)27(23,24)25-12-10-17(21)15-9-11-20(13-15)18(22)26-19(2,3)4/h5-8,15,17,21H,9-13H2,1-4H3
InChIKeyIOAQXLLOPVVYHY-UHFFFAOYSA-N
XLogP2.71
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
[3-hydroxy-3-(1-phosphanylpyrrolidin-3-yl)propyl] 4-methylbenzenesulfonate
CID 123579385
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794750
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate (CID 123934090) is tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCC(O)C2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is IOAQXLLOPVVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-14-5-7-16(8-6-14)27(23,24)25-12-10-17(21)15-9-11-20(13-15)18(22)26-19(2,3)4/h5-8,15,17,21H,9-13H2,1-4H3.
What are the key properties of tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123934090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).