tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane

C32H64N2O7S2 — CID 167653148

IUPACtert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
SMILESC.C1CCOC1.CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC[C@H]1C1(O)CCCC1.S.S
InChIInChI=1S/C15H27NO3.C12H21NO3.C4H8O.CH4.2H2S/c1-14(2,3)19-13(17)16-11-7-4-8-12(16)15(18)9-5-6-10-15;1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-2-4-5-3-1;;;/h12,18H,4-11H2,1-3H3;10H,5-8H2,1-4H3;1-4H2;1H4;2*1H2/t12-;10-;;;;/m00..../s1
InChIKeyQWGVZAHPNBCSEP-WUDGKLTDSA-N
MW653.01 g/mol
LogP7.10
Rot. Bonds2

About tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane

tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane (PubChem CID 167653148) has the molecular formula C32H64N2O7S2 and a molecular weight of 653.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
PubChem CID167653148
Molecular FormulaC32H64N2O7S2
Molecular Weight653.01 g/mol
Exact Mass652.42
IUPAC Nametert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
SMILESC.C1CCOC1.CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC[C@H]1C1(O)CCCC1.S.S
InChIInChI=1S/C15H27NO3.C12H21NO3.C4H8O.CH4.2H2S/c1-14(2,3)19-13(17)16-11-7-4-8-12(16)15(18)9-5-6-10-15;1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-2-4-5-3-1;;;/h12,18H,4-11H2,1-3H3;10H,5-8H2,1-4H3;1-4H2;1H4;2*1H2/t12-;10-;;;;/m00..../s1
InChIKeyQWGVZAHPNBCSEP-WUDGKLTDSA-N
XLogP7.10
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.01
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167618557
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167558005
dimagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxy-1,3-dihydroinden-2-yl)pyrrolidine-1-carboxylate;1,2-dimethanidylbenzene;sulfane;dichloride
CID 167669274
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
tert-butyl 2-(1-aminocyclopropyl)azepane-1-carboxylate
CID 84708288
tert-butyl (2R)-2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
CID 7001870
tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
CID 3622114
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl 2-(1-aminocyclopentyl)pyrrolidine-1-carboxylate
CID 115071770
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
CID 131748452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane?
The IUPAC name of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane (CID 167653148) is tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane.
What is the SMILES notation for tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane?
The canonical SMILES for tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane is C.C1CCOC1.CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC[C@H]1C1(O)CCCC1.S.S.
What is the InChIKey of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane?
The InChIKey is QWGVZAHPNBCSEP-WUDGKLTDSA-N. The full InChI is InChI=1S/C15H27NO3.C12H21NO3.C4H8O.CH4.2H2S/c1-14(2,3)19-13(17)16-11-7-4-8-12(16)15(18)9-5-6-10-15;1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-2-4-5-3-1;;;/h12,18H,4-11H2,1-3H3;10H,5-8H2,1-4H3;1-4H2;1H4;2*1H2/t12-;10-;;;;/m00..../s1.
What are the key properties of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane?
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane has a molecular weight of 653.01 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane is sourced from PubChem (CID 167653148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).