tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate

C14H19ClN2O3 — CID 58070451

IUPACtert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(/C(Cl)=N/O)c1
InChIInChI=1S/C14H19ClN2O3/c1-9(16-13(18)20-14(2,3)4)10-6-5-7-11(8-10)12(15)17-19/h5-9,19H,1-4H3,(H,16,18)/b17-12-
InChIKeyWUFCZGXVKPLRPK-ATVHPVEESA-N
MW298.77 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate (PubChem CID 58070451) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
PubChem CID58070451
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Nametert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(/C(Cl)=N/O)c1
InChIInChI=1S/C14H19ClN2O3/c1-9(16-13(18)20-14(2,3)4)10-6-5-7-11(8-10)12(15)17-19/h5-9,19H,1-4H3,(H,16,18)/b17-12-
InChIKeyWUFCZGXVKPLRPK-ATVHPVEESA-N
XLogP3.65
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate (CID 58070451) is tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(/C(Cl)=N/O)c1.
What is the InChIKey of tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate?
The InChIKey is WUFCZGXVKPLRPK-ATVHPVEESA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(16-13(18)20-14(2,3)4)10-6-5-7-11(8-10)12(15)17-19/h5-9,19H,1-4H3,(H,16,18)/b17-12-.
What are the key properties of tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate has a molecular weight of 298.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 58070451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).