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

C11H21NO3S — CID 59842031

IUPACtert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCSC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-5-8(7-16-4)9(13)6-12/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyIKKKYUJFLXFVDA-RKDXNWHRSA-N
MW247.36 g/mol
LogP1.58
Rot. Bonds2

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

tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 59842031) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID59842031
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCSC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-5-8(7-16-4)9(13)6-12/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyIKKKYUJFLXFVDA-RKDXNWHRSA-N
XLogP1.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 158798793
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 (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
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 90059765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 59842031) is tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate is CSC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is IKKKYUJFLXFVDA-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-5-8(7-16-4)9(13)6-12/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 247.36 g/mol, XLogP of 1.58, 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-(methylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59842031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).