ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C24H37N3O7S — CID 92502489

IUPACethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC4(CC3)OCCO4)C2)c(C)n(CC)c1C
InChIInChI=1S/C24H37N3O7S/c1-5-27-17(3)20(23(29)32-6-2)21(18(27)4)35(30,31)26-11-7-8-19(16-26)22(28)25-12-9-24(10-13-25)33-14-15-34-24/h19H,5-16H2,1-4H3/t19-/m1/s1
InChIKeyRMNBHFZJVRJXPS-LJQANCHMSA-N
MW511.64 g/mol
LogP2.07
Rot. Bonds6

About ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 92502489) has the molecular formula C24H37N3O7S and a molecular weight of 511.64 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID92502489
Molecular FormulaC24H37N3O7S
Molecular Weight511.64 g/mol
Exact Mass511.24
IUPAC Nameethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC4(CC3)OCCO4)C2)c(C)n(CC)c1C
InChIInChI=1S/C24H37N3O7S/c1-5-27-17(3)20(23(29)32-6-2)21(18(27)4)35(30,31)26-11-7-8-19(16-26)22(28)25-12-9-24(10-13-25)33-14-15-34-24/h19H,5-16H2,1-4H3/t19-/m1/s1
InChIKeyRMNBHFZJVRJXPS-LJQANCHMSA-N
XLogP2.07
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586067
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502500
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 4-[(3S)-3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502458
ethyl 4-[3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586094
ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365405
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 1-ethyl-2,5-dimethyl-4-[(3R)-3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731160
ethyl 1-ethyl-2,5-dimethyl-4-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365407
ethyl 4-[(3S)-3-[(2,4-difluorophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502460
(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 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 92502489) is ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC4(CC3)OCCO4)C2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is RMNBHFZJVRJXPS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H37N3O7S/c1-5-27-17(3)20(23(29)32-6-2)21(18(27)4)35(30,31)26-11-7-8-19(16-26)22(28)25-12-9-24(10-13-25)33-14-15-34-24/h19H,5-16H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 92502489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).