tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate

C8H15ClN2O3 — CID 59006606

IUPACtert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)/C(Cl)=N/O
InChIInChI=1S/C8H15ClN2O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5,13H,1-4H3,(H,10,12)/b11-6-/t5-/m1/s1
InChIKeyGOINUHXIESPGBM-UQPIDIEJSA-N
MW222.67 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate

tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate (PubChem CID 59006606) has the molecular formula C8H15ClN2O3 and a molecular weight of 222.67 g/mol. Its IUPAC name is tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate
PubChem CID59006606
Molecular FormulaC8H15ClN2O3
Molecular Weight222.67 g/mol
Exact Mass222.08
IUPAC Nametert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)/C(Cl)=N/O
InChIInChI=1S/C8H15ClN2O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5,13H,1-4H3,(H,10,12)/b11-6-/t5-/m1/s1
InChIKeyGOINUHXIESPGBM-UQPIDIEJSA-N
XLogP1.93
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.93
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-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate (CID 59006606) is tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)/C(Cl)=N/O.
What is the InChIKey of tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate?
The InChIKey is GOINUHXIESPGBM-UQPIDIEJSA-N. The full InChI is InChI=1S/C8H15ClN2O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5,13H,1-4H3,(H,10,12)/b11-6-/t5-/m1/s1.
What are the key properties of tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate?
tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate has a molecular weight of 222.67 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1Z,2R)-1-chloro-1-hydroxyiminopropan-2-yl]carbamate is sourced from PubChem (CID 59006606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).