tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate

C9H17N5O2 — CID 54407634

IUPACtert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cnnn1
InChIInChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-5-4-6-14-7-11-12-13-14/h7H,4-6H2,1-3H3,(H,10,15)
InChIKeyAZXFSPHJXVLHLI-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.59
Rot. Bonds4

About tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate

tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate (PubChem CID 54407634) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
PubChem CID54407634
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Nametert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cnnn1
InChIInChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-5-4-6-14-7-11-12-13-14/h7H,4-6H2,1-3H3,(H,10,15)
InChIKeyAZXFSPHJXVLHLI-UHFFFAOYSA-N
XLogP0.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
CID 154687839
CID 154687839
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate (CID 54407634) is tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cnnn1.
What is the InChIKey of tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate?
The InChIKey is AZXFSPHJXVLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-5-4-6-14-7-11-12-13-14/h7H,4-6H2,1-3H3,(H,10,15).
What are the key properties of tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate?
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate has a molecular weight of 227.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate is sourced from PubChem (CID 54407634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).