tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate

C15H22N2O3 — CID 140529784

IUPACtert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
SMILESCc1cc(/C(N)=N/O)ccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-10-9-12(14(16)17-19)6-5-11(10)7-8-13(18)20-15(2,3)4/h5-6,9,19H,7-8H2,1-4H3,(H2,16,17)
InChIKeyZJDPKJZZYJFAIA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate

tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate (PubChem CID 140529784) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
PubChem CID140529784
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
SMILESCc1cc(/C(N)=N/O)ccc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-10-9-12(14(16)17-19)6-5-11(10)7-8-13(18)20-15(2,3)4/h5-6,9,19H,7-8H2,1-4H3,(H2,16,17)
InChIKeyZJDPKJZZYJFAIA-UHFFFAOYSA-N
XLogP2.36
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519
tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
CID 87103417
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
ethyl 3-[2-cyclopropyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 88907634
N'-hydroxy-3-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482615
tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 59377189
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
CID 87091053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate (CID 140529784) is tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate is Cc1cc(/C(N)=N/O)ccc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate?
The InChIKey is ZJDPKJZZYJFAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-9-12(14(16)17-19)6-5-11(10)7-8-13(18)20-15(2,3)4/h5-6,9,19H,7-8H2,1-4H3,(H2,16,17).
What are the key properties of tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate?
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate is sourced from PubChem (CID 140529784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).