tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H33NO4 — CID 70331613

IUPACtert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC/C(C)=C/[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-8-9-10-21-12-14(2)11-15-13-22-18(6,7)19(15)16(20)23-17(3,4)5/h11,15H,8-10,12-13H2,1-7H3/b14-11+/t15-/m0/s1
InChIKeyGVNXRBJXKFQCEL-GOFCXVBSSA-N
MW327.47 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70331613) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70331613
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC/C(C)=C/[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-8-9-10-21-12-14(2)11-15-13-22-18(6,7)19(15)16(20)23-17(3,4)5/h11,15H,8-10,12-13H2,1-7H3/b14-11+/t15-/m0/s1
InChIKeyGVNXRBJXKFQCEL-GOFCXVBSSA-N
XLogP4.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl (4R)-4-(5-bromo-2-methylpent-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67918992
tert-butyl (4S)-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91092625
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
tert-butyl (4R)-2,2-dimethyl-4-[(Z)-3-(tributylstannylmethoxy)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 14660993
sodium;tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-methyl-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-[(E)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;hydride;methane
CID 161352046
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 72816401
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13008788
tert-butyl (4R)-4-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344419
tert-butyl (4R)-2,2-dimethyl-4-(3-trimethylsilylhepta-1,2-dienyl)-1,3-oxazolidine-3-carboxylate
CID 102447104
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70331613) is tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCOC/C(C)=C/[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GVNXRBJXKFQCEL-GOFCXVBSSA-N. The full InChI is InChI=1S/C18H33NO4/c1-8-9-10-21-12-14(2)11-15-13-22-18(6,7)19(15)16(20)23-17(3,4)5/h11,15H,8-10,12-13H2,1-7H3/b14-11+/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70331613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).