tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane

C28H52N2O6S2 — CID 167539750

IUPACtert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C1CCC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(O)C1CCC1.S.S
InChIInChI=1S/C14H25NO3.C14H23NO3.2H2S/c2*1-14(2,3)18-13(17)15-9-5-8-11(15)12(16)10-6-4-7-10;;/h10-12,16H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;2*1H2/t11-,12?;11-;;/m00../s1
InChIKeyBAEHZHCGMOWAKU-GHXJJPKASA-N
MW576.87 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 167539750) has the molecular formula C28H52N2O6S2 and a molecular weight of 576.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane
PubChem CID167539750
Molecular FormulaC28H52N2O6S2
Molecular Weight576.87 g/mol
Exact Mass576.33
IUPAC Nametert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C1CCC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(O)C1CCC1.S.S
InChIInChI=1S/C14H25NO3.C14H23NO3.2H2S/c2*1-14(2,3)18-13(17)15-9-5-8-11(15)12(16)10-6-4-7-10;;/h10-12,16H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;2*1H2/t11-,12?;11-;;/m00../s1
InChIKeyBAEHZHCGMOWAKU-GHXJJPKASA-N
XLogP5.53
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
CID 101001373
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane (CID 167539750) is tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)C1CCC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(O)C1CCC1.S.S.
What is the InChIKey of tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is BAEHZHCGMOWAKU-GHXJJPKASA-N. The full InChI is InChI=1S/C14H25NO3.C14H23NO3.2H2S/c2*1-14(2,3)18-13(17)15-9-5-8-11(15)12(16)10-6-4-7-10;;/h10-12,16H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;2*1H2/t11-,12?;11-;;/m00../s1.
What are the key properties of tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 576.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyclobutanecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[cyclobutyl(hydroxy)methyl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 167539750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).