tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate

C14H19ClN2O3 — CID 59377189

IUPACtert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-12(18)7-5-9-4-6-10(11(15)8-9)13(16)17-19/h4,6,8,19H,5,7H2,1-3H3,(H2,16,17)
InChIKeyDVGVLHXTUAJECZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate

tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate (PubChem CID 59377189) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
PubChem CID59377189
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Nametert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-12(18)7-5-9-4-6-10(11(15)8-9)13(16)17-19/h4,6,8,19H,5,7H2,1-3H3,(H2,16,17)
InChIKeyDVGVLHXTUAJECZ-UHFFFAOYSA-N
XLogP2.71
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.71
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'}

Analyze tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
CID 87229715
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
CID 58554231
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate (CID 59377189) is tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(/C(N)=N/O)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate?
The InChIKey is DVGVLHXTUAJECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)20-12(18)7-5-9-4-6-10(11(15)8-9)13(16)17-19/h4,6,8,19H,5,7H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate?
tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate has a molecular weight of 298.77 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate is sourced from PubChem (CID 59377189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).