tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate

C15H23N3O3 — CID 89023446

IUPACtert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)21-13(19)7-8-17-10-11-5-4-6-12(9-11)14(16)18-20/h4-6,9,17,20H,7-8,10H2,1-3H3,(H2,16,18)
InChIKeyNYGCDLDQTMOYRW-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.60
Rot. Bonds6

About tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate

tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate (PubChem CID 89023446) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
PubChem CID89023446
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)21-13(19)7-8-17-10-11-5-4-6-12(9-11)14(16)18-20/h4-6,9,17,20H,7-8,10H2,1-3H3,(H2,16,18)
InChIKeyNYGCDLDQTMOYRW-UHFFFAOYSA-N
XLogP1.60
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
tert-butyl 3-(benzylamino)propanoate
CID 10776134
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
tert-butyl 2-[(3-carbamoylphenyl)methylamino]acetate
CID 81463312
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate (CID 89023446) is tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate is CC(C)(C)OC(=O)CCNCc1cccc(/C(N)=N/O)c1.
What is the InChIKey of tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate?
The InChIKey is NYGCDLDQTMOYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)21-13(19)7-8-17-10-11-5-4-6-12(9-11)14(16)18-20/h4-6,9,17,20H,7-8,10H2,1-3H3,(H2,16,18).
What are the key properties of tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate?
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate has a molecular weight of 293.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 89023446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).