tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane

C25H55NO4S2 — CID 167579710

IUPACtert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane
SMILESC.CCC(O)(CC)C1CCCC1.CCC(O)(CC)[C@@H]1CCCN1C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C14H27NO3.C10H20O.CH4.2H2S/c1-6-14(17,7-2)11-9-8-10-15(11)12(16)18-13(3,4)5;1-3-10(11,4-2)9-7-5-6-8-9;;;/h11,17H,6-10H2,1-5H3;9,11H,3-8H2,1-2H3;1H4;2*1H2/t11-;;;;/m0..../s1
InChIKeyGZZXKSISXFXZJN-HZAYLZKLSA-N
MW497.85 g/mol
LogP6.53
Rot. Bonds6

About tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane

tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane (PubChem CID 167579710) has the molecular formula C25H55NO4S2 and a molecular weight of 497.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane
PubChem CID167579710
Molecular FormulaC25H55NO4S2
Molecular Weight497.85 g/mol
Exact Mass497.36
IUPAC Nametert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane
SMILESC.CCC(O)(CC)C1CCCC1.CCC(O)(CC)[C@@H]1CCCN1C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C14H27NO3.C10H20O.CH4.2H2S/c1-6-14(17,7-2)11-9-8-10-15(11)12(16)18-13(3,4)5;1-3-10(11,4-2)9-7-5-6-8-9;;;/h11,17H,6-10H2,1-5H3;9,11H,3-8H2,1-2H3;1H4;2*1H2/t11-;;;;/m0..../s1
InChIKeyGZZXKSISXFXZJN-HZAYLZKLSA-N
XLogP6.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.85
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-cyclopentyl-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 147955104
tert-butyl (2S)-2-(1-amino-2,3-dihydroxypropan-2-yl)piperidine-1-carboxylate
CID 139469846
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 102537931
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943
tert-butyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175441419
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane?
The IUPAC name of tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane (CID 167579710) is tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane.
What is the SMILES notation for tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane?
The canonical SMILES for tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane is C.CCC(O)(CC)C1CCCC1.CCC(O)(CC)[C@@H]1CCCN1C(=O)OC(C)(C)C.S.S.
What is the InChIKey of tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane?
The InChIKey is GZZXKSISXFXZJN-HZAYLZKLSA-N. The full InChI is InChI=1S/C14H27NO3.C10H20O.CH4.2H2S/c1-6-14(17,7-2)11-9-8-10-15(11)12(16)18-13(3,4)5;1-3-10(11,4-2)9-7-5-6-8-9;;;/h11,17H,6-10H2,1-5H3;9,11H,3-8H2,1-2H3;1H4;2*1H2/t11-;;;;/m0..../s1.
What are the key properties of tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane?
tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane has a molecular weight of 497.85 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane is sourced from PubChem (CID 167579710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).