benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate

C14H19N5O3 — CID 102160280

IUPACbenzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)N=[N+]=[N-])NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19N5O3/c1-10(2)8-12(16-13(20)18-19-15)17-14(21)22-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyNWKGQEABUADKCV-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.30
Rot. Bonds6

About benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate

benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate (PubChem CID 102160280) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate
PubChem CID102160280
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Namebenzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)N=[N+]=[N-])NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19N5O3/c1-10(2)8-12(16-13(20)18-19-15)17-14(21)22-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyNWKGQEABUADKCV-UHFFFAOYSA-N
XLogP3.30
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
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benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate
CID 135802805
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
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benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate (CID 102160280) is benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate is CC(C)CC(NC(=O)N=[N+]=[N-])NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate?
The InChIKey is NWKGQEABUADKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-10(2)8-12(16-13(20)18-19-15)17-14(21)22-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate?
benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate has a molecular weight of 305.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate is sourced from PubChem (CID 102160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).