tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate

C14H24N2O3S — CID 169069153

IUPACtert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate
SMILESCN(C)C(=O)SC1CCNC/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)19-12(17)8-10-9-15-7-6-11(10)20-13(18)16(4)5/h8,11,15H,6-7,9H2,1-5H3/b10-8-
InChIKeyCVFFJRORNJGCBQ-NTMALXAHSA-N
MW300.42 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate

tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate (PubChem CID 169069153) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate
PubChem CID169069153
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Nametert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate
SMILESCN(C)C(=O)SC1CCNC/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)19-12(17)8-10-9-15-7-6-11(10)20-13(18)16(4)5/h8,11,15H,6-7,9H2,1-5H3/b10-8-
InChIKeyCVFFJRORNJGCBQ-NTMALXAHSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
CID 164648779
tert-butyl N-methyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245065
tert-butyl 2-cyclobutylideneacetate;formic acid
CID 162050243
tert-butyl N-methyl-N-(3-methylpiperidin-4-yl)carbamate
CID 53415355
tert-butyl N-methyl-N-(piperidin-4-ylamino)carbamate
CID 68876436
tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate
CID 58332169
tert-butyl N-methyl-N-[2-(pyrrolidin-3-ylamino)ethyl]carbamate
CID 107245215
S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87565889
tert-butyl N-methyl-N-(2-pyrrolidin-3-ylethyl)carbamate
CID 53419825
tert-butyl N-methyl-N-(2-piperidin-4-yloxyethyl)carbamate
CID 176578445
tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129283593
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate (CID 169069153) is tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate is CN(C)C(=O)SC1CCNC/C1=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate?
The InChIKey is CVFFJRORNJGCBQ-NTMALXAHSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-14(2,3)19-12(17)8-10-9-15-7-6-11(10)20-13(18)16(4)5/h8,11,15H,6-7,9H2,1-5H3/b10-8-.
What are the key properties of tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate?
tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate has a molecular weight of 300.42 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate is sourced from PubChem (CID 169069153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).