[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

C22H29NO3S2 — CID 9062755

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1C
InChIInChI=1S/C22H29NO3S2/c1-14-6-7-19(10-15(14)2)23-20(24)13-26-21(25)16-11-17-4-3-5-18(12-16)22(17)27-8-9-28-22/h6-7,10,16-18H,3-5,8-9,11-13H2,1-2H3,(H,23,24)/t16?,17-,18+
InChIKeyIANCQRCERCCKKZ-AYHJJNSGSA-N
MW419.61 g/mol
LogP4.79
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 9062755) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
PubChem CID9062755
Molecular FormulaC22H29NO3S2
Molecular Weight419.61 g/mol
Exact Mass419.16
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1C
InChIInChI=1S/C22H29NO3S2/c1-14-6-7-19(10-15(14)2)23-20(24)13-26-21(25)16-11-17-4-3-5-18(12-16)22(17)27-8-9-28-22/h6-7,10,16-18H,3-5,8-9,11-13H2,1-2H3,(H,23,24)/t16?,17-,18+
InChIKeyIANCQRCERCCKKZ-AYHJJNSGSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986042
ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate
CID 3272356
[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 18805144
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899072
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717400
4-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3553337
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986049
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 9062755) is [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is Cc1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The InChIKey is IANCQRCERCCKKZ-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-14-6-7-19(10-15(14)2)23-20(24)13-26-21(25)16-11-17-4-3-5-18(12-16)22(17)27-8-9-28-22/h6-7,10,16-18H,3-5,8-9,11-13H2,1-2H3,(H,23,24)/t16?,17-,18+.
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 9062755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).