tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate

C13H21NO4 — CID 70678214

IUPACtert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-7-10(15)9-8-17-13(5,6)14(9)11(16)18-12(2,3)4/h7,9H,1,8H2,2-6H3/t9-/m0/s1
InChIKeyHRJIAJVHCKPEDE-VIFPVBQESA-N
MW255.31 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70678214) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
PubChem CID70678214
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-7-10(15)9-8-17-13(5,6)14(9)11(16)18-12(2,3)4/h7,9H,1,8H2,2-6H3/t9-/m0/s1
InChIKeyHRJIAJVHCKPEDE-VIFPVBQESA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10378852
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4S)-4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59344945
tert-butyl 4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66894405
tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11484227

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate (CID 70678214) is tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate is C=CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HRJIAJVHCKPEDE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO4/c1-7-10(15)9-8-17-13(5,6)14(9)11(16)18-12(2,3)4/h7,9H,1,8H2,2-6H3/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70678214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).