tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

C14H21N3O3S — CID 90059765

IUPACtert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CSc2cnccn2)[C@@H](O)C1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(19)17-7-10(11(18)8-17)9-21-12-6-15-4-5-16-12/h4-6,10-11,18H,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyKBFREJMURHRKRQ-MNOVXSKESA-N
MW311.41 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 90059765) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID90059765
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CSc2cnccn2)[C@@H](O)C1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(19)17-7-10(11(18)8-17)9-21-12-6-15-4-5-16-12/h4-6,10-11,18H,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyKBFREJMURHRKRQ-MNOVXSKESA-N
XLogP1.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 97031777
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778
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)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 90059765) is tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CSc2cnccn2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is KBFREJMURHRKRQ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2,3)20-13(19)17-7-10(11(18)8-17)9-21-12-6-15-4-5-16-12/h4-6,10-11,18H,7-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90059765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).