methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate

C17H22F3N5O2 — CID 49232065

IUPACmethyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1nnnn1-c1ccc(C(F)(F)F)cc1)CC(C)C
InChIInChI=1S/C17H22F3N5O2/c1-12(2)10-24(9-8-16(26)27-3)11-15-21-22-23-25(15)14-6-4-13(5-7-14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
InChIKeyZYMKCFCGSWXDJX-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.70
Rot. Bonds8

About methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate

methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate (PubChem CID 49232065) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
PubChem CID49232065
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Namemethyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1nnnn1-c1ccc(C(F)(F)F)cc1)CC(C)C
InChIInChI=1S/C17H22F3N5O2/c1-12(2)10-24(9-8-16(26)27-3)11-15-21-22-23-25(15)14-6-4-13(5-7-14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
InChIKeyZYMKCFCGSWXDJX-UHFFFAOYSA-N
XLogP2.70
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate (CID 49232065) is methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate is COC(=O)CCN(Cc1nnnn1-c1ccc(C(F)(F)F)cc1)CC(C)C.
What is the InChIKey of methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
The InChIKey is ZYMKCFCGSWXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-12(2)10-24(9-8-16(26)27-3)11-15-21-22-23-25(15)14-6-4-13(5-7-14)17(18,19)20/h4-7,12H,8-11H2,1-3H3.
What are the key properties of methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate has a molecular weight of 385.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate is sourced from PubChem (CID 49232065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).