tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate

C16H25NO4S — CID 126847754

IUPACtert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1occc1SCC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO4S/c1-12-13(5-10-20-12)22-11-16(19)6-8-17(9-7-16)14(18)21-15(2,3)4/h5,10,19H,6-9,11H2,1-4H3
InChIKeyYHBNKBWSVCHRIU-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 126847754) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID126847754
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1occc1SCC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO4S/c1-12-13(5-10-20-12)22-11-16(19)6-8-17(9-7-16)14(18)21-15(2,3)4/h5,10,19H,6-9,11H2,1-4H3
InChIKeyYHBNKBWSVCHRIU-UHFFFAOYSA-N
XLogP3.44
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 67371337
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 126847754) is tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate is Cc1occc1SCC1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is YHBNKBWSVCHRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-12-13(5-10-20-12)22-11-16(19)6-8-17(9-7-16)14(18)21-15(2,3)4/h5,10,19H,6-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126847754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).