tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate

C15H29NO5S — CID 118252717

IUPACtert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCSCCOCCO)[C@@H](O)C1
InChIInChI=1S/C15H29NO5S/c1-15(2,3)21-14(19)16-10-12(13(18)11-16)4-8-22-9-7-20-6-5-17/h12-13,17-18H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyAYTAFRKPFHOJNQ-STQMWFEESA-N
MW335.47 g/mol
LogP1.35
Rot. Bonds8

About tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 118252717) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate
PubChem CID118252717
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCSCCOCCO)[C@@H](O)C1
InChIInChI=1S/C15H29NO5S/c1-15(2,3)21-14(19)16-10-12(13(18)11-16)4-8-22-9-7-20-6-5-17/h12-13,17-18H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyAYTAFRKPFHOJNQ-STQMWFEESA-N
XLogP1.35
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-ethylsulfanylethyl)-4-hydroxypiperidine-1-carboxylate
CID 114452020
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
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-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
CID 125449059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate (CID 118252717) is tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCSCCOCCO)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is AYTAFRKPFHOJNQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H29NO5S/c1-15(2,3)21-14(19)16-10-12(13(18)11-16)4-8-22-9-7-20-6-5-17/h12-13,17-18H,4-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118252717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).