methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate

C19H27NO3S — CID 78764482

IUPACmethyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO3S/c1-19(2,3)15-5-7-16(8-6-15)24-13-17(21)20-11-9-14(10-12-20)18(22)23-4/h5-8,14H,9-13H2,1-4H3
InChIKeyQUWDZAXINUOFMF-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.49
Rot. Bonds4

About methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 78764482) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID78764482
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Namemethyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO3S/c1-19(2,3)15-5-7-16(8-6-15)24-13-17(21)20-11-9-14(10-12-20)18(22)23-4/h5-8,14H,9-13H2,1-4H3
InChIKeyQUWDZAXINUOFMF-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561580
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
CID 7795692
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251103
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 7633658
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate (CID 78764482) is methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is QUWDZAXINUOFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-19(2,3)15-5-7-16(8-6-15)24-13-17(21)20-11-9-14(10-12-20)18(22)23-4/h5-8,14H,9-13H2,1-4H3.
What are the key properties of methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 78764482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).