tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate

C18H25BrN4O2 — CID 129240244

IUPACtert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(Br)cc1)c1nn[nH]n1
InChIInChI=1S/C18H25BrN4O2/c1-5-6-14(17(24)25-18(2,3)4)15(16-20-22-23-21-16)11-12-7-9-13(19)10-8-12/h7-10,14-15H,5-6,11H2,1-4H3,(H,20,21,22,23)/t14?,15-/m1/s1
InChIKeyUWKGSFDPSZWNEQ-YSSOQSIOSA-N
MW409.33 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate

tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate (PubChem CID 129240244) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
PubChem CID129240244
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Nametert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(Br)cc1)c1nn[nH]n1
InChIInChI=1S/C18H25BrN4O2/c1-5-6-14(17(24)25-18(2,3)4)15(16-20-22-23-21-16)11-12-7-9-13(19)10-8-12/h7-10,14-15H,5-6,11H2,1-4H3,(H,20,21,22,23)/t14?,15-/m1/s1
InChIKeyUWKGSFDPSZWNEQ-YSSOQSIOSA-N
XLogP4.05
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
The IUPAC name of tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate (CID 129240244) is tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate.
What is the SMILES notation for tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
The canonical SMILES for tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate is CCCC(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(Br)cc1)c1nn[nH]n1.
What is the InChIKey of tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
The InChIKey is UWKGSFDPSZWNEQ-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-5-6-14(17(24)25-18(2,3)4)15(16-20-22-23-21-16)11-12-7-9-13(19)10-8-12/h7-10,14-15H,5-6,11H2,1-4H3,(H,20,21,22,23)/t14?,15-/m1/s1.
What are the key properties of tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate?
tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate has a molecular weight of 409.33 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate is sourced from PubChem (CID 129240244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).