[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

C21H27NO3S2 — CID 50986042

IUPAC[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCN(C(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1)c1ccccc1
InChIInChI=1S/C21H27NO3S2/c1-22(18-8-3-2-4-9-18)19(23)14-25-20(24)15-12-16-6-5-7-17(13-15)21(16)26-10-11-27-21/h2-4,8-9,15-17H,5-7,10-14H2,1H3/t16-,17-/m1/s1
InChIKeyLYKQSIBWDFTXRJ-IAGOWNOFSA-N
MW405.59 g/mol
LogP4.20
Rot. Bonds4

About [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 50986042) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
PubChem CID50986042
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCN(C(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1)c1ccccc1
InChIInChI=1S/C21H27NO3S2/c1-22(18-8-3-2-4-9-18)19(23)14-25-20(24)15-12-16-6-5-7-17(13-15)21(16)26-10-11-27-21/h2-4,8-9,15-17H,5-7,10-14H2,1H3/t16-,17-/m1/s1
InChIKeyLYKQSIBWDFTXRJ-IAGOWNOFSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 50986042) is [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is CN(C(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The InChIKey is LYKQSIBWDFTXRJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-22(18-8-3-2-4-9-18)19(23)14-25-20(24)15-12-16-6-5-7-17(13-15)21(16)26-10-11-27-21/h2-4,8-9,15-17H,5-7,10-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 405.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 50986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).