tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C11H19ClN2O4 — CID 10378852

IUPACtert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C(Cl)=N\O)COC1(C)C
InChIInChI=1S/C11H19ClN2O4/c1-10(2,3)18-9(15)14-7(8(12)13-16)6-17-11(14,4)5/h7,16H,6H2,1-5H3/b13-8+/t7-/m0/s1
InChIKeyOTUIGFABXJJKOL-AXGKHFFLSA-N
MW278.74 g/mol
LogP2.38
Rot. Bonds1

About tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10378852) has the molecular formula C11H19ClN2O4 and a molecular weight of 278.74 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10378852
Molecular FormulaC11H19ClN2O4
Molecular Weight278.74 g/mol
Exact Mass278.10
IUPAC Nametert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C(Cl)=N\O)COC1(C)C
InChIInChI=1S/C11H19ClN2O4/c1-10(2,3)18-9(15)14-7(8(12)13-16)6-17-11(14,4)5/h7,16H,6H2,1-5H3/b13-8+/t7-/m0/s1
InChIKeyOTUIGFABXJJKOL-AXGKHFFLSA-N
XLogP2.38
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
CID 10682569
tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
CID 70678214
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
tert-butyl 4-(2-formylcyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139652465
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (2R)-2-(C-chloro-N-hydroxycarbonimidoyl)pyrrolidine-1-carboxylate
CID 89192007
tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
CID 14933960
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10378852) is tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C(Cl)=N\O)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OTUIGFABXJJKOL-AXGKHFFLSA-N. The full InChI is InChI=1S/C11H19ClN2O4/c1-10(2,3)18-9(15)14-7(8(12)13-16)6-17-11(14,4)5/h7,16H,6H2,1-5H3/b13-8+/t7-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10378852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).