tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride

C18H39ClN2O5S2 — CID 158798793

IUPACtert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
SMILESCO.CSC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.CSC[C@H]1CNC[C@H]1O.Cl
InChIInChI=1S/C11H21NO3S.C6H13NOS.CH4O.ClH/c1-11(2,3)15-10(14)12-5-8(7-16-4)9(13)6-12;1-9-4-5-2-7-3-6(5)8;1-2;/h8-9,13H,5-7H2,1-4H3;5-8H,2-4H2,1H3;2H,1H3;1H/t8-,9-;5-,6-;;/m11../s1
InChIKeyQZLUNBCNVMKGNM-JTIYKLOVSA-N
MW463.11 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride

tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride (PubChem CID 158798793) has the molecular formula C18H39ClN2O5S2 and a molecular weight of 463.11 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
PubChem CID158798793
Molecular FormulaC18H39ClN2O5S2
Molecular Weight463.11 g/mol
Exact Mass462.20
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
SMILESCO.CSC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.CSC[C@H]1CNC[C@H]1O.Cl
InChIInChI=1S/C11H21NO3S.C6H13NOS.CH4O.ClH/c1-11(2,3)15-10(14)12-5-8(7-16-4)9(13)6-12;1-9-4-5-2-7-3-6(5)8;1-2;/h8-9,13H,5-7H2,1-4H3;5-8H,2-4H2,1H3;2H,1H3;1H/t8-,9-;5-,6-;;/m11../s1
InChIKeyQZLUNBCNVMKGNM-JTIYKLOVSA-N
XLogP1.54
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.11
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 142675756
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
CID 170257271
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride (CID 158798793) is tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride is CO.CSC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.CSC[C@H]1CNC[C@H]1O.Cl.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
The InChIKey is QZLUNBCNVMKGNM-JTIYKLOVSA-N. The full InChI is InChI=1S/C11H21NO3S.C6H13NOS.CH4O.ClH/c1-11(2,3)15-10(14)12-5-8(7-16-4)9(13)6-12;1-9-4-5-2-7-3-6(5)8;1-2;/h8-9,13H,5-7H2,1-4H3;5-8H,2-4H2,1H3;2H,1H3;1H/t8-,9-;5-,6-;;/m11../s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride has a molecular weight of 463.11 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 158798793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).