methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate

C16H24N2O4S — CID 92722770

IUPACmethyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cn1C
InChIInChI=1S/C16H24N2O4S/c1-17-11-13(10-15(17)16(19)22-2)23(20,21)18-9-5-7-12-6-3-4-8-14(12)18/h10-12,14H,3-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyDCPJRSRFUSBWKG-OCCSQVGLSA-N
MW340.45 g/mol
LogP2.15
Rot. Bonds3

About methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate

methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate (PubChem CID 92722770) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
PubChem CID92722770
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cn1C
InChIInChI=1S/C16H24N2O4S/c1-17-11-13(10-15(17)16(19)22-2)23(20,21)18-9-5-7-12-6-3-4-8-14(12)18/h10-12,14H,3-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyDCPJRSRFUSBWKG-OCCSQVGLSA-N
XLogP2.15
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
CID 82752043
methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063581
methyl 1-methyl-4-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004018
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629
methyl 4-[2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052082
methyl 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 43423589
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate (CID 92722770) is methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cn1C.
What is the InChIKey of methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is DCPJRSRFUSBWKG-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-17-11-13(10-15(17)16(19)22-2)23(20,21)18-9-5-7-12-6-3-4-8-14(12)18/h10-12,14H,3-9H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 92722770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).