tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate

C15H23N3O5 — CID 140666100

IUPACtert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OC(CO)CON)cc1
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(20)18-13(16)10-4-6-11(7-5-10)22-12(8-19)9-21-17/h4-7,12,19H,8-9,17H2,1-3H3,(H2,16,18,20)
InChIKeyGDVIPSNEOZDMKO-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.17
Rot. Bonds6

About tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate

tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate (PubChem CID 140666100) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
PubChem CID140666100
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OC(CO)CON)cc1
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(20)18-13(16)10-4-6-11(7-5-10)22-12(8-19)9-21-17/h4-7,12,19H,8-9,17H2,1-3H3,(H2,16,18,20)
InChIKeyGDVIPSNEOZDMKO-UHFFFAOYSA-N
XLogP1.17
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300651
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875092
tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
CID 140666144
tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate
CID 145198541
(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001303
tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
CID 163441160
tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875107
tert-butyl N-[4-(3-amino-2-aminooxy-3-oxopropoxy)benzenecarboximidoyl]carbamate;tert-butyl N-[4-[2-(1,3-dioxoisoindol-2-yl)oxy-3-oxobutoxy]benzenecarboximidoyl]carbamate;tert-butyl N-[4-(2-hydroxy-3-oxobutoxy)benzenecarboximidoyl]carbamate;methanol
CID 160891998
tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate (CID 140666100) is tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OC(CO)CON)cc1.
What is the InChIKey of tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate?
The InChIKey is GDVIPSNEOZDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-15(2,3)23-14(20)18-13(16)10-4-6-11(7-5-10)22-12(8-19)9-21-17/h4-7,12,19H,8-9,17H2,1-3H3,(H2,16,18,20).
What are the key properties of tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate?
tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate has a molecular weight of 325.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate is sourced from PubChem (CID 140666100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).