methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate

C21H24N4O3 — CID 139015122

IUPACmethyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cn(CCOc2cccc3ccccc23)nn1
InChIInChI=1S/C21H24N4O3/c1-27-21(26)19-9-5-11-24(19)14-17-15-25(23-22-17)12-13-28-20-10-4-7-16-6-2-3-8-18(16)20/h2-4,6-8,10,15,19H,5,9,11-14H2,1H3/t19-/m0/s1
InChIKeyWAFFNCVKWONOIA-IBGZPJMESA-N
MW380.45 g/mol
LogP2.65
Rot. Bonds7

About methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 139015122) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID139015122
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cn(CCOc2cccc3ccccc23)nn1
InChIInChI=1S/C21H24N4O3/c1-27-21(26)19-9-5-11-24(19)14-17-15-25(23-22-17)12-13-28-20-10-4-7-16-6-2-3-8-18(16)20/h2-4,6-8,10,15,19H,5,9,11-14H2,1H3/t19-/m0/s1
InChIKeyWAFFNCVKWONOIA-IBGZPJMESA-N
XLogP2.65
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 139015122) is methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cn(CCOc2cccc3ccccc23)nn1.
What is the InChIKey of methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is WAFFNCVKWONOIA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-21(26)19-9-5-11-24(19)14-17-15-25(23-22-17)12-13-28-20-10-4-7-16-6-2-3-8-18(16)20/h2-4,6-8,10,15,19H,5,9,11-14H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139015122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).