butyl N-(1,3-diazidopropan-2-yl)carbamate

C8H15N7O2 — CID 175885184

IUPACbutyl N-(1,3-diazidopropan-2-yl)carbamate
SMILESCCCCOC(=O)NC(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C8H15N7O2/c1-2-3-4-17-8(16)13-7(5-11-14-9)6-12-15-10/h7H,2-6H2,1H3,(H,13,16)
InChIKeyBBGAJRVIOFTUEO-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.50
Rot. Bonds8

About butyl N-(1,3-diazidopropan-2-yl)carbamate

butyl N-(1,3-diazidopropan-2-yl)carbamate (PubChem CID 175885184) has the molecular formula C8H15N7O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is butyl N-(1,3-diazidopropan-2-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(1,3-diazidopropan-2-yl)carbamate
PubChem CID175885184
Molecular FormulaC8H15N7O2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Namebutyl N-(1,3-diazidopropan-2-yl)carbamate
SMILESCCCCOC(=O)NC(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C8H15N7O2/c1-2-3-4-17-8(16)13-7(5-11-14-9)6-12-15-10/h7H,2-6H2,1H3,(H,13,16)
InChIKeyBBGAJRVIOFTUEO-UHFFFAOYSA-N
XLogP2.50
TPSA135.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze butyl N-(1,3-diazidopropan-2-yl)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

butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate
CID 54047072
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 86649097
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
5-azidopentyl acetate
CID 11159583
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236

Frequently Asked Questions

What is the IUPAC name of butyl N-(1,3-diazidopropan-2-yl)carbamate?
The IUPAC name of butyl N-(1,3-diazidopropan-2-yl)carbamate (CID 175885184) is butyl N-(1,3-diazidopropan-2-yl)carbamate.
What is the SMILES notation for butyl N-(1,3-diazidopropan-2-yl)carbamate?
The canonical SMILES for butyl N-(1,3-diazidopropan-2-yl)carbamate is CCCCOC(=O)NC(CN=[N+]=[N-])CN=[N+]=[N-].
What is the InChIKey of butyl N-(1,3-diazidopropan-2-yl)carbamate?
The InChIKey is BBGAJRVIOFTUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2/c1-2-3-4-17-8(16)13-7(5-11-14-9)6-12-15-10/h7H,2-6H2,1H3,(H,13,16).
What are the key properties of butyl N-(1,3-diazidopropan-2-yl)carbamate?
butyl N-(1,3-diazidopropan-2-yl)carbamate has a molecular weight of 241.25 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(1,3-diazidopropan-2-yl)carbamate is sourced from PubChem (CID 175885184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).