tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate

C10H15N5O2 — CID 118162741

IUPACtert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate
SMILESC#CC[C@H](NC(=O)OC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C10H15N5O2/c1-5-6-7(8-12-14-15-13-8)11-9(16)17-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,16)(H,12,13,14,15)/t7-/m0/s1
InChIKeyCUGFIWYIYLQXNK-ZETCQYMHSA-N
MW237.26 g/mol
LogP0.79
Rot. Bonds3

About tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate

tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate (PubChem CID 118162741) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate
PubChem CID118162741
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Nametert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate
SMILESC#CC[C@H](NC(=O)OC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C10H15N5O2/c1-5-6-7(8-12-14-15-13-8)11-9(16)17-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,16)(H,12,13,14,15)/t7-/m0/s1
InChIKeyCUGFIWYIYLQXNK-ZETCQYMHSA-N
XLogP0.79
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate (CID 118162741) is tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate is C#CC[C@H](NC(=O)OC(C)(C)C)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate?
The InChIKey is CUGFIWYIYLQXNK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-5-6-7(8-12-14-15-13-8)11-9(16)17-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,16)(H,12,13,14,15)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate?
tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate has a molecular weight of 237.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2H-tetrazol-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 118162741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).