ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C21H33N3O6S — CID 95075789

IUPACethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)c(C)n(C)c1C
InChIInChI=1S/C21H33N3O6S/c1-5-29-21(26)18-14(2)23(4)15(3)19(18)31(27,28)24-10-8-16(9-11-24)20(25)22-13-17-7-6-12-30-17/h16-17H,5-13H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyIHLKEJJGEZRHNV-QGZVFWFLSA-N
MW455.58 g/mol
LogP1.51
Rot. Bonds7

About ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 95075789) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID95075789
Molecular FormulaC21H33N3O6S
Molecular Weight455.58 g/mol
Exact Mass455.21
IUPAC Nameethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)c(C)n(C)c1C
InChIInChI=1S/C21H33N3O6S/c1-5-29-21(26)18-14(2)23(4)15(3)19(18)31(27,28)24-10-8-16(9-11-24)20(25)22-13-17-7-6-12-30-17/h16-17H,5-13H2,1-4H3,(H,22,25)/t17-/m1/s1
InChIKeyIHLKEJJGEZRHNV-QGZVFWFLSA-N
XLogP1.51
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704
ethyl 1,2,5-trimethyl-4-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009431
N-[[(2S)-oxolan-2-yl]methyl]-1-sulfamoylpiperidine-4-carboxamide
CID 95158485
ethyl 4-[4-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009416
ethyl 1,2,5-trimethyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009421
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073
N-(oxolan-2-ylmethyl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 4131826
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 95075789) is ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is IHLKEJJGEZRHNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-5-29-21(26)18-14(2)23(4)15(3)19(18)31(27,28)24-10-8-16(9-11-24)20(25)22-13-17-7-6-12-30-17/h16-17H,5-13H2,1-4H3,(H,22,25)/t17-/m1/s1.
What are the key properties of ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 95075789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).