methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate

C18H21N3O3 — CID 167794782

IUPACmethyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H](n3cc(-c4cc(OC)ccc4C)nn3)[C@@H]1C2
InChIInChI=1S/C18H21N3O3/c1-11-4-5-12(23-2)8-13(11)15-10-21(20-19-15)16-6-7-18(9-14(16)18)17(22)24-3/h4-5,8,10,14,16H,6-7,9H2,1-3H3/t14-,16-,18+/m0/s1
InChIKeyGFSPCOUDFAFGNG-QILLFSRXSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds4

About methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 167794782) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate
PubChem CID167794782
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H](n3cc(-c4cc(OC)ccc4C)nn3)[C@@H]1C2
InChIInChI=1S/C18H21N3O3/c1-11-4-5-12(23-2)8-13(11)15-10-21(20-19-15)16-6-7-18(9-14(16)18)17(22)24-3/h4-5,8,10,14,16H,6-7,9H2,1-3H3/t14-,16-,18+/m0/s1
InChIKeyGFSPCOUDFAFGNG-QILLFSRXSA-N
XLogP2.78
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 166352841
N-(5-fluoro-2-pyridinyl)-2-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]acetamide
CID 167957587
N-(1-adamantyl)-2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]acetamide
CID 90671159
N-(4-methoxy-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119709473
(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891877
methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate
CID 166271358
methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate
CID 47593270
(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315569
methyl 4-aminobicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 164662398
3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
CID 82369886
N-[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]-4-methoxy-2-methylbenzamide
CID 129345943
4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole
CID 167744354

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate (CID 167794782) is methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@@]12CC[C@H](n3cc(-c4cc(OC)ccc4C)nn3)[C@@H]1C2.
What is the InChIKey of methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is GFSPCOUDFAFGNG-QILLFSRXSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-4-5-12(23-2)8-13(11)15-10-21(20-19-15)16-6-7-18(9-14(16)18)17(22)24-3/h4-5,8,10,14,16H,6-7,9H2,1-3H3/t14-,16-,18+/m0/s1.
What are the key properties of methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 167794782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).