tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C13H25N3O5 — CID 87257784

IUPACtert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCO
InChIInChI=1S/C13H25N3O5/c1-12(2,3)20-10(18)16(9(14)15-7-8-17)11(19)21-13(4,5)6/h17H,7-8H2,1-6H3,(H2,14,15)
InChIKeyPDLNAJOREUWPSG-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 87257784) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID87257784
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCO
InChIInChI=1S/C13H25N3O5/c1-12(2,3)20-10(18)16(9(14)15-7-8-17)11(19)21-13(4,5)6/h17H,7-8H2,1-6H3,(H2,14,15)
InChIKeyPDLNAJOREUWPSG-UHFFFAOYSA-N
XLogP1.47
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
CID 87809677
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N-amino-N-(2-amino-2-oxoethyl)carbamate
CID 46900001
tert-butyl N-hydroxy-N-(3-hydroxypropyl)carbamate
CID 86028321
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate
CID 111801484
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl (2-amino-2-oxoethyl)sulfanylformate
CID 174594780
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 87257784) is tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCO.
What is the InChIKey of tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PDLNAJOREUWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-12(2,3)20-10(18)16(9(14)15-7-8-17)11(19)21-13(4,5)6/h17H,7-8H2,1-6H3,(H2,14,15).
What are the key properties of tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 87257784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).