ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate

C19H24N2O5S — CID 7526479

IUPACethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1
InChIInChI=1S/C19H24N2O5S/c1-2-26-19(23)15-4-3-8-20(12-15)27(24,25)16-10-13-5-6-17(22)21-9-7-14(11-16)18(13)21/h10-11,15H,2-9,12H2,1H3/t15-/m0/s1
InChIKeyAWUJEVYJMPLXTK-HNNXBMFYSA-N
MW392.48 g/mol
LogP1.49
Rot. Bonds4

About ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 7526479) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID7526479
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1
InChIInChI=1S/C19H24N2O5S/c1-2-26-19(23)15-4-3-8-20(12-15)27(24,25)16-10-13-5-6-17(22)21-9-7-14(11-16)18(13)21/h10-11,15H,2-9,12H2,1H3/t15-/m0/s1
InChIKeyAWUJEVYJMPLXTK-HNNXBMFYSA-N
XLogP1.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526
ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
CID 167880370
ethyl 1-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
CID 20939682
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate (CID 7526479) is ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1.
What is the InChIKey of ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is AWUJEVYJMPLXTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-26-19(23)15-4-3-8-20(12-15)27(24,25)16-10-13-5-6-17(22)21-9-7-14(11-16)18(13)21/h10-11,15H,2-9,12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 7526479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).