methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate

C18H22N4O2 — CID 124874462

IUPACmethyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC12CCN(Cc1ncnn1-c1ccccc1)CC2
InChIInChI=1S/C18H22N4O2/c1-24-17(23)15-11-18(15)7-9-21(10-8-18)12-16-19-13-20-22(16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1
InChIKeyMSFFUIAYMJUUMS-HNNXBMFYSA-N
MW326.40 g/mol
LogP2.04
Rot. Bonds4

About methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate

methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 124874462) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID124874462
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC12CCN(Cc1ncnn1-c1ccccc1)CC2
InChIInChI=1S/C18H22N4O2/c1-24-17(23)15-11-18(15)7-9-21(10-8-18)12-16-19-13-20-22(16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1
InChIKeyMSFFUIAYMJUUMS-HNNXBMFYSA-N
XLogP2.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 166243082
methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129356183
(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 124887329
1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine
CID 167853339
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 126465552
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378
[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 26360879
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 107447340
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 120963535
(2S)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42382339
methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 124736988

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate (CID 124874462) is methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@@H]1CC12CCN(Cc1ncnn1-c1ccccc1)CC2.
What is the InChIKey of methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is MSFFUIAYMJUUMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-17(23)15-11-18(15)7-9-21(10-8-18)12-16-19-13-20-22(16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate?
methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 124874462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).