benzyl N-(5-diazo-4-oxopentyl)carbamate

C13H15N3O3 — CID 85177613

IUPACbenzyl N-(5-diazo-4-oxopentyl)carbamate
SMILES[N-]=[N+]=CC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O3/c14-16-9-12(17)7-4-8-15-13(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,15,18)
InChIKeyZTXLLOWIOYXXDF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.56
Rot. Bonds7

About benzyl N-(5-diazo-4-oxopentyl)carbamate

benzyl N-(5-diazo-4-oxopentyl)carbamate (PubChem CID 85177613) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is benzyl N-(5-diazo-4-oxopentyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-diazo-4-oxopentyl)carbamate
PubChem CID85177613
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namebenzyl N-(5-diazo-4-oxopentyl)carbamate
SMILES[N-]=[N+]=CC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O3/c14-16-9-12(17)7-4-8-15-13(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,15,18)
InChIKeyZTXLLOWIOYXXDF-UHFFFAOYSA-N
XLogP1.56
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(6-diazo-5-oxohexyl)carbamate
CID 85248531
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
CID 66510783
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[(4R)-4-hydroxyhex-5-enyl]carbamate
CID 162413576

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-diazo-4-oxopentyl)carbamate?
The IUPAC name of benzyl N-(5-diazo-4-oxopentyl)carbamate (CID 85177613) is benzyl N-(5-diazo-4-oxopentyl)carbamate.
What is the SMILES notation for benzyl N-(5-diazo-4-oxopentyl)carbamate?
The canonical SMILES for benzyl N-(5-diazo-4-oxopentyl)carbamate is [N-]=[N+]=CC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-diazo-4-oxopentyl)carbamate?
The InChIKey is ZTXLLOWIOYXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-16-9-12(17)7-4-8-15-13(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,15,18).
What are the key properties of benzyl N-(5-diazo-4-oxopentyl)carbamate?
benzyl N-(5-diazo-4-oxopentyl)carbamate has a molecular weight of 261.28 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-diazo-4-oxopentyl)carbamate is sourced from PubChem (CID 85177613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).