tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one

C28H46N2O8S2 — CID 162027674

IUPACtert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(C2CCSC2=O)CC1.O=C1CCCS1
InChIInChI=1S/C14H23NO4S.C10H17NO3.C4H6OS/c1-13(2,3)19-12(17)15-7-5-14(18,6-8-15)10-4-9-20-11(10)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;5-4-2-1-3-6-4/h10,18H,4-9H2,1-3H3;4-7H2,1-3H3;1-3H2
InChIKeyYVPHKTPXGNWLIX-UHFFFAOYSA-N
MW602.82 g/mol
LogP4.65
Rot. Bonds1

About tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one

tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one (PubChem CID 162027674) has the molecular formula C28H46N2O8S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one
PubChem CID162027674
Molecular FormulaC28H46N2O8S2
Molecular Weight602.82 g/mol
Exact Mass602.27
IUPAC Nametert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(C2CCSC2=O)CC1.O=C1CCCS1
InChIInChI=1S/C14H23NO4S.C10H17NO3.C4H6OS/c1-13(2,3)19-12(17)15-7-5-14(18,6-8-15)10-4-9-20-11(10)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;5-4-2-1-3-6-4/h10,18H,4-9H2,1-3H3;4-7H2,1-3H3;1-3H2
InChIKeyYVPHKTPXGNWLIX-UHFFFAOYSA-N
XLogP4.65
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclohexyl]piperidine-1-carboxylate
CID 124850116
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid
CID 176655168
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride
CID 158570916
(4R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-8-azaspiro[4.5]decane-4-carboxylic acid
CID 155905422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
The IUPAC name of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one (CID 162027674) is tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
The canonical SMILES for tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(C2CCSC2=O)CC1.O=C1CCCS1.
What is the InChIKey of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
The InChIKey is YVPHKTPXGNWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S.C10H17NO3.C4H6OS/c1-13(2,3)19-12(17)15-7-5-14(18,6-8-15)10-4-9-20-11(10)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;5-4-2-1-3-6-4/h10,18H,4-9H2,1-3H3;4-7H2,1-3H3;1-3H2.
What are the key properties of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one has a molecular weight of 602.82 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one is sourced from PubChem (CID 162027674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).