tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate

C18H25BrN4O2 — CID 118500065

IUPACtert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate
SMILESCC(C)[C@H](C(=O)OC(C)(C)C)[C@H](Cc1ccc(Br)cc1)c1nn[nH]n1
InChIInChI=1S/C18H25BrN4O2/c1-11(2)15(17(24)25-18(3,4)5)14(16-20-22-23-21-16)10-12-6-8-13(19)9-7-12/h6-9,11,14-15H,10H2,1-5H3,(H,20,21,22,23)/t14-,15-/m0/s1
InChIKeyLUQHKUIMXOQDOR-GJZGRUSLSA-N
MW409.33 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate

tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate (PubChem CID 118500065) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate
PubChem CID118500065
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Nametert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate
SMILESCC(C)[C@H](C(=O)OC(C)(C)C)[C@H](Cc1ccc(Br)cc1)c1nn[nH]n1
InChIInChI=1S/C18H25BrN4O2/c1-11(2)15(17(24)25-18(3,4)5)14(16-20-22-23-21-16)10-12-6-8-13(19)9-7-12/h6-9,11,14-15H,10H2,1-5H3,(H,20,21,22,23)/t14-,15-/m0/s1
InChIKeyLUQHKUIMXOQDOR-GJZGRUSLSA-N
XLogP3.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate with MolForge

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Related Compounds

tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244
(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506018
tert-butyl (3R)-4-methyl-3-(2H-tetrazol-5-yl)pentanoate
CID 142311236
tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate
CID 118499860
(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506035
tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate
CID 118498996
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 135255285
(2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506380
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate?
The IUPAC name of tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate (CID 118500065) is tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate?
The canonical SMILES for tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate is CC(C)[C@H](C(=O)OC(C)(C)C)[C@H](Cc1ccc(Br)cc1)c1nn[nH]n1.
What is the InChIKey of tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate?
The InChIKey is LUQHKUIMXOQDOR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-11(2)15(17(24)25-18(3,4)5)14(16-20-22-23-21-16)10-12-6-8-13(19)9-7-12/h6-9,11,14-15H,10H2,1-5H3,(H,20,21,22,23)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate?
tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate has a molecular weight of 409.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate is sourced from PubChem (CID 118500065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).