cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

C17H21N7O3 — CID 155423006

IUPACcis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1COc1ccc(-c2nnn(C)c2CN=[N+]=[N-])nc1C
InChIInChI=1S/C17H21N7O3/c1-10-15(27-9-11-4-5-12(11)17(25)26-3)7-6-13(20-10)16-14(8-19-22-18)24(2)23-21-16/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyHHMVQBFELKORLZ-NWDGAFQWSA-N
MW371.40 g/mol
LogP2.57
Rot. Bonds7

About cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (PubChem CID 155423006) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
PubChem CID155423006
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Namecis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1COc1ccc(-c2nnn(C)c2CN=[N+]=[N-])nc1C
InChIInChI=1S/C17H21N7O3/c1-10-15(27-9-11-4-5-12(11)17(25)26-3)7-6-13(20-10)16-14(8-19-22-18)24(2)23-21-16/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyHHMVQBFELKORLZ-NWDGAFQWSA-N
XLogP2.57
TPSA127.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
CID 175909941
cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 163282773
methyl 2-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 175234506
cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 167597323
cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 163282775
cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 155422939
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
3-[[2-methyl-6-[1-methyl-5-[[(4-propan-2-ylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclopentane-1-carboxylic acid
CID 175873745
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 175909939
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (CID 155423006) is cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1COc1ccc(-c2nnn(C)c2CN=[N+]=[N-])nc1C.
What is the InChIKey of cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The InChIKey is HHMVQBFELKORLZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-10-15(27-9-11-4-5-12(11)17(25)26-3)7-6-13(20-10)16-14(8-19-22-18)24(2)23-21-16/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 155423006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).