ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

C24H31N3O4 — CID 42275119

IUPACethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)CC1
InChIInChI=1S/C24H31N3O4/c1-2-30-23(29)27-13-11-26(12-14-27)22(28)20-16-24(20)7-9-25(10-8-24)17-19-15-18-5-3-4-6-21(18)31-19/h3-6,15,20H,2,7-14,16-17H2,1H3/t20-/m1/s1
InChIKeyZEDLNTDVJXSBKO-HXUWFJFHSA-N
MW425.53 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42275119) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
PubChem CID42275119
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)CC1
InChIInChI=1S/C24H31N3O4/c1-2-30-23(29)27-13-11-26(12-14-27)22(28)20-16-24(20)7-9-25(10-8-24)17-19-15-18-5-3-4-6-21(18)31-19/h3-6,15,20H,2,7-14,16-17H2,1H3/t20-/m1/s1
InChIKeyZEDLNTDVJXSBKO-HXUWFJFHSA-N
XLogP3.34
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 45218531
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42317512
ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 125168227
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate
CID 6736704
ethyl 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
ethyl 4-[6-(cyclohexene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 118757065
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378
[6-[[5-(hydroxymethyl)furan-2-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 118755961
[1-(1-benzofuran-2-ylmethyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780518
ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (CID 42275119) is ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)CC1.
What is the InChIKey of ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is ZEDLNTDVJXSBKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-30-23(29)27-13-11-26(12-14-27)22(28)20-16-24(20)7-9-25(10-8-24)17-19-15-18-5-3-4-6-21(18)31-19/h3-6,15,20H,2,7-14,16-17H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42275119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).