ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate

C21H27NO3S2 — CID 3272356

IUPACethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC3CCCC(C2)C32SCCS2)cc1
InChIInChI=1S/C21H27NO3S2/c1-2-25-20(24)14-6-8-18(9-7-14)22-19(23)15-12-16-4-3-5-17(13-15)21(16)26-10-11-27-21/h6-9,15-17H,2-5,10-13H2,1H3,(H,22,23)
InChIKeyHFMKHQQKOOQJHV-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.80
Rot. Bonds4

About ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate

ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate (PubChem CID 3272356) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate
PubChem CID3272356
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Nameethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC3CCCC(C2)C32SCCS2)cc1
InChIInChI=1S/C21H27NO3S2/c1-2-25-20(24)14-6-8-18(9-7-14)22-19(23)15-12-16-4-3-5-17(13-15)21(16)26-10-11-27-21/h6-9,15-17H,2-5,10-13H2,1H3,(H,22,23)
InChIKeyHFMKHQQKOOQJHV-UHFFFAOYSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate with MolForge

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Related Compounds

[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
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
[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
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[[2-(cyclopentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109132150
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-(azepane-2-carbonylamino)benzoate
CID 64564434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate (CID 3272356) is ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C2CC3CCCC(C2)C32SCCS2)cc1.
What is the InChIKey of ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate?
The InChIKey is HFMKHQQKOOQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-2-25-20(24)14-6-8-18(9-7-14)22-19(23)15-12-16-4-3-5-17(13-15)21(16)26-10-11-27-21/h6-9,15-17H,2-5,10-13H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate?
ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate has a molecular weight of 405.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate is sourced from PubChem (CID 3272356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).