tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate

C14H24N2O5S — CID 169069181

IUPACtert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate
SMILESCN(C)C(=O)OCSC1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H24N2O5S/c1-14(2,3)21-13(19)16-7-6-11(10(17)8-16)22-9-20-12(18)15(4)5/h11H,6-9H2,1-5H3
InChIKeyNFFNDRAVFVOHNC-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate

tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate (PubChem CID 169069181) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate
PubChem CID169069181
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Nametert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate
SMILESCN(C)C(=O)OCSC1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H24N2O5S/c1-14(2,3)21-13(19)16-7-6-11(10(17)8-16)22-9-20-12(18)15(4)5/h11H,6-9H2,1-5H3
InChIKeyNFFNDRAVFVOHNC-UHFFFAOYSA-N
XLogP1.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 169069178
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
tert-butyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79697736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate (CID 169069181) is tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate is CN(C)C(=O)OCSC1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate?
The InChIKey is NFFNDRAVFVOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-14(2,3)21-13(19)16-7-6-11(10(17)8-16)22-9-20-12(18)15(4)5/h11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate?
tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 169069181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).