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

C22H29NO3S2 — CID 9062802

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1
InChIInChI=1S/C22H29NO3S2/c1-14-6-8-19(9-7-14)23-20(24)15(2)26-21(25)16-12-17-4-3-5-18(13-16)22(17)27-10-11-28-22/h6-9,15-18H,3-5,10-13H2,1-2H3,(H,23,24)/t15-,16?,17-,18+/m0/s1
InChIKeyWRDGZROFHSYREO-OOKSDGMUSA-N
MW419.61 g/mol
LogP4.87
Rot. Bonds4

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 9062802) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
PubChem CID9062802
Molecular FormulaC22H29NO3S2
Molecular Weight419.61 g/mol
Exact Mass419.16
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1
InChIInChI=1S/C22H29NO3S2/c1-14-6-8-19(9-7-14)23-20(24)15(2)26-21(25)16-12-17-4-3-5-18(13-16)22(17)27-10-11-28-22/h6-9,15-18H,3-5,10-13H2,1-2H3,(H,23,24)/t15-,16?,17-,18+/m0/s1
InChIKeyWRDGZROFHSYREO-OOKSDGMUSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 40834845
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50985772
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 9062776
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 40609067

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 9062802) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is Cc1ccc(NC(=O)[C@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The InChIKey is WRDGZROFHSYREO-OOKSDGMUSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-14-6-8-19(9-7-14)23-20(24)15(2)26-21(25)16-12-17-4-3-5-18(13-16)22(17)27-10-11-28-22/h6-9,15-18H,3-5,10-13H2,1-2H3,(H,23,24)/t15-,16?,17-,18+/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 9062802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).