tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H26N2O4 — CID 11024112

IUPACtert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(/N=C/[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(21)20-14(12-23-18(20,4)5)11-19-13-7-9-15(22-6)10-8-13/h7-11,14H,12H2,1-6H3/b19-11+/t14-/m0/s1
InChIKeyMJRZOJJINYCSIW-YRIIZNAFSA-N
MW334.42 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11024112) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11024112
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(/N=C/[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(21)20-14(12-23-18(20,4)5)11-19-13-7-9-15(22-6)10-8-13/h7-11,14H,12H2,1-6H3/b19-11+/t14-/m0/s1
InChIKeyMJRZOJJINYCSIW-YRIIZNAFSA-N
XLogP3.77
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675076
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265
tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537798
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4R)-4-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344419
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 72816401
tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68715190
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68714273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11024112) is tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(/N=C/[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MJRZOJJINYCSIW-YRIIZNAFSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-17(2,3)24-16(21)20-14(12-23-18(20,4)5)11-19-13-7-9-15(22-6)10-8-13/h7-11,14H,12H2,1-6H3/b19-11+/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11024112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).