methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate

C21H23NO5S — CID 7795692

IUPACmethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H23NO5S/c1-26-21(25)16-8-10-22(11-9-16)19(23)13-27-20(24)14-28-18-7-6-15-4-2-3-5-17(15)12-18/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyRCIZHXMIJOWISI-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.89
Rot. Bonds6

About methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 7795692) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID7795692
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H23NO5S/c1-26-21(25)16-8-10-22(11-9-16)19(23)13-27-20(24)14-28-18-7-6-15-4-2-3-5-17(15)12-18/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyRCIZHXMIJOWISI-UHFFFAOYSA-N
XLogP2.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 9289141
methyl 1-[2-(1-benzofuran-2-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 7193669
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642798
ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 7887288
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
1-(4-aminopiperidin-1-yl)-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 119373976
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380294
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate (CID 7795692) is methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)CSc2ccc3ccccc3c2)CC1.
What is the InChIKey of methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is RCIZHXMIJOWISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-26-21(25)16-8-10-22(11-9-16)19(23)13-27-20(24)14-28-18-7-6-15-4-2-3-5-17(15)12-18/h2-7,12,16H,8-11,13-14H2,1H3.
What are the key properties of methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7795692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).