methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C13H23NO3 — CID 135040870

IUPACmethyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1[C@@H](C)O[C@H](C(C)(C)C)N1C(=O)OC
InChIInChI=1S/C13H23NO3/c1-7-8-10-9(2)17-11(13(3,4)5)14(10)12(15)16-6/h7,9-11H,1,8H2,2-6H3/t9-,10-,11-/m1/s1
InChIKeyPWQYHEMBMCTIGB-GMTAPVOTSA-N
MW241.33 g/mol
LogP2.79
Rot. Bonds2

About methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135040870) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID135040870
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1[C@@H](C)O[C@H](C(C)(C)C)N1C(=O)OC
InChIInChI=1S/C13H23NO3/c1-7-8-10-9(2)17-11(13(3,4)5)14(10)12(15)16-6/h7,9-11H,1,8H2,2-6H3/t9-,10-,11-/m1/s1
InChIKeyPWQYHEMBMCTIGB-GMTAPVOTSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(4R)-2,2-Dimethyl-4-vinyloxazolidine-3-carboxylic acid tert-butyl ester
CID 10878894
methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
Tert-butyl 2,2-dimethyl-4-vinyloxazolidine-3-carboxylate
CID 13905152
tert-Butyl-(4S)-4-(1-fluoroprop-2-en-1-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801768
Tert-butyl 3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172275791
tert-butyl (3R,4S)-3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172276096
tert-butyl (3S,4S)-3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172276199
tert-butyl (3R,4R)-3-fluoro-4-pent-4-enoxypyrrolidine-1-carboxylate
CID 172276450
(4R,5R)-5-methyl-3-pent-4-enyl-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 101807711
3-Hex-5-en-3-yl-1,3-oxazolidin-2-one
CID 10678717
(4S,5S)-5-ethyl-3,4-bis(prop-2-enyl)-1,3-oxazolidin-2-one
CID 11435514
tert-butyl (4S)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23631407

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 135040870) is methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@@H]1[C@@H](C)O[C@H](C(C)(C)C)N1C(=O)OC.
What is the InChIKey of methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PWQYHEMBMCTIGB-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H23NO3/c1-7-8-10-9(2)17-11(13(3,4)5)14(10)12(15)16-6/h7,9-11H,1,8H2,2-6H3/t9-,10-,11-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135040870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).