tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate

C16H22N6O3 — CID 97266583

IUPACtert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H](c1ccccc1)n1cnnn1
InChIInChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)18-10-9-17-14(23)13(22-11-19-20-21-22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,23)(H,18,24)/t13-/m1/s1
InChIKeyQSDLHJYBYQXIJM-CYBMUJFWSA-N
MW346.39 g/mol
LogP0.90
Rot. Bonds6

About tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate (PubChem CID 97266583) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate
PubChem CID97266583
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Nametert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H](c1ccccc1)n1cnnn1
InChIInChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)18-10-9-17-14(23)13(22-11-19-20-21-22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,23)(H,18,24)/t13-/m1/s1
InChIKeyQSDLHJYBYQXIJM-CYBMUJFWSA-N
XLogP0.90
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 71701108
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CID 71829684
N-[3-(2-methyl-6-oxo-1-pyridinyl)propyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 90652631
(2S)-2-phenyl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 71829715
(2S)-2-phenyl-N-[(4-sulfamoylphenyl)methyl]-2-(tetrazol-1-yl)acetamide
CID 71828548
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 71709339
(2S)-2-phenyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2-(tetrazol-1-yl)acetamide
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(2S)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 124850563
N-[(2-methyl-1H-indol-5-yl)methyl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 91777982
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
tert-butyl N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate (CID 97266583) is tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@@H](c1ccccc1)n1cnnn1.
What is the InChIKey of tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate?
The InChIKey is QSDLHJYBYQXIJM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)18-10-9-17-14(23)13(22-11-19-20-21-22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,17,23)(H,18,24)/t13-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 97266583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).