ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

C22H32N4O4 — CID 125168227

IUPACethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2[nH]c(C)cc2C)CC3)CC1
InChIInChI=1S/C22H32N4O4/c1-4-30-21(29)26-11-9-25(10-12-26)19(27)17-14-22(17)5-7-24(8-6-22)20(28)18-15(2)13-16(3)23-18/h13,17,23H,4-12,14H2,1-3H3/t17-/m0/s1
InChIKeyISHWVCBRHQQHCA-KRWDZBQOSA-N
MW416.52 g/mol
LogP2.17
Rot. Bonds3

About ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (PubChem CID 125168227) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
PubChem CID125168227
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nameethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2[nH]c(C)cc2C)CC3)CC1
InChIInChI=1S/C22H32N4O4/c1-4-30-21(29)26-11-9-25(10-12-26)19(27)17-14-22(17)5-7-24(8-6-22)20(28)18-15(2)13-16(3)23-18/h13,17,23H,4-12,14H2,1-3H3/t17-/m0/s1
InChIKeyISHWVCBRHQQHCA-KRWDZBQOSA-N
XLogP2.17
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 118754009
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 125162928
ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42317512
ethyl 4-[6-(cyclohexene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 118757065
ethyl 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45206671
ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42275119
ethyl 4-[[(2R)-6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42418958
ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45200006
ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 45218531
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 125164187
(3,5-dimethyl-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (CID 125168227) is ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2[nH]c(C)cc2C)CC3)CC1.
What is the InChIKey of ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is ISHWVCBRHQQHCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-30-21(29)26-11-9-25(10-12-26)19(27)17-14-22(17)5-7-24(8-6-22)20(28)18-15(2)13-16(3)23-18/h13,17,23H,4-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 125168227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).