benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate

C15H20N2O3 — CID 122390563

IUPACbenzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
SMILESO=C(NCCCCC[C@@H]1NC1=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14-13(17-14)9-5-2-6-10-16-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyCDBWQXDTCOOKCF-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.97
Rot. Bonds8

About benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate

benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate (PubChem CID 122390563) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
PubChem CID122390563
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namebenzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
SMILESO=C(NCCCCC[C@@H]1NC1=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14-13(17-14)9-5-2-6-10-16-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyCDBWQXDTCOOKCF-ZDUSSCGKSA-N
XLogP1.97
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 24778040
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
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benzyl N-[6-(methylamino)hexyl]carbamate
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benzyl N-(8-bromooctyl)carbamate
CID 86200547
2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate
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benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
benzyl N-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24777044
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate?
The IUPAC name of benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate (CID 122390563) is benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate?
The canonical SMILES for benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate is O=C(NCCCCC[C@@H]1NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate?
The InChIKey is CDBWQXDTCOOKCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14-13(17-14)9-5-2-6-10-16-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate?
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate has a molecular weight of 276.34 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate is sourced from PubChem (CID 122390563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).