tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H25N3O5 — CID 142751151

IUPACtert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N/N=C/c2ccccc2O)COC1(C)C
InChIInChI=1S/C18H25N3O5/c1-17(2,3)26-16(24)21-13(11-25-18(21,4)5)15(23)20-19-10-12-8-6-7-9-14(12)22/h6-10,13,22H,11H2,1-5H3,(H,20,23)/b19-10+
InChIKeyQIHBFYAORBPSIQ-VXLYETTFSA-N
MW363.41 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 142751151) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID142751151
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N/N=C/c2ccccc2O)COC1(C)C
InChIInChI=1S/C18H25N3O5/c1-17(2,3)26-16(24)21-13(11-25-18(21,4)5)15(23)20-19-10-12-8-6-7-9-14(12)22/h6-10,13,22H,11H2,1-5H3,(H,20,23)/b19-10+
InChIKeyQIHBFYAORBPSIQ-VXLYETTFSA-N
XLogP2.21
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10378852
tert-butyl (4S)-2,2-dimethyl-4-[[[4-phenylmethoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 143621903
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 142751151) is tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)N/N=C/c2ccccc2O)COC1(C)C.
What is the InChIKey of tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QIHBFYAORBPSIQ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-17(2,3)26-16(24)21-13(11-25-18(21,4)5)15(23)20-19-10-12-8-6-7-9-14(12)22/h6-10,13,22H,11H2,1-5H3,(H,20,23)/b19-10+.
What are the key properties of tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142751151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).