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

C16H24N2O3 — CID 174501519

IUPACtert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
SMILESCc1cc(C(N)=NO)ccc1CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-10-8-13(14(17)18-20)7-6-12(10)9-11(2)15(19)21-16(3,4)5/h6-8,11,20H,9H2,1-5H3,(H2,17,18)
InChIKeyJWYVSFMWLLGLQX-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.61
Rot. Bonds4

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

tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate (PubChem CID 174501519) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
PubChem CID174501519
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
SMILESCc1cc(C(N)=NO)ccc1CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-10-8-13(14(17)18-20)7-6-12(10)9-11(2)15(19)21-16(3,4)5/h6-8,11,20H,9H2,1-5H3,(H2,17,18)
InChIKeyJWYVSFMWLLGLQX-UHFFFAOYSA-N
XLogP2.61
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.61
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-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
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 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 87091036
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
CID 114483312
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium
CID 163727018
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 87091048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate (CID 174501519) is tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate is Cc1cc(C(N)=NO)ccc1CC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate?
The InChIKey is JWYVSFMWLLGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-8-13(14(17)18-20)7-6-12(10)9-11(2)15(19)21-16(3,4)5/h6-8,11,20H,9H2,1-5H3,(H2,17,18).
What are the key properties of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate?
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate has a molecular weight of 292.38 g/mol, XLogP of 2.61, 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-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate is sourced from PubChem (CID 174501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).