3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

C18H31NO5 — CID 11002352

IUPAC3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESC/C=C/C[C@@H](C)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H31NO5/c1-9-10-11-12(2)14-13(15(20)22-8)19(18(6,7)23-14)16(21)24-17(3,4)5/h9-10,12-14H,11H2,1-8H3/b10-9+/t12-,13+,14-/m1/s1
InChIKeyXGYXRVHWUMUJRC-LTNQLONOSA-N
MW341.45 g/mol
LogP3.50
Rot. Bonds4

About 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 11002352) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID11002352
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESC/C=C/C[C@@H](C)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H31NO5/c1-9-10-11-12(2)14-13(15(20)22-8)19(18(6,7)23-14)16(21)24-17(3,4)5/h9-10,12-14H,11H2,1-8H3/b10-9+/t12-,13+,14-/m1/s1
InChIKeyXGYXRVHWUMUJRC-LTNQLONOSA-N
XLogP3.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
methyl 5-[(E)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 14039819
tert-butyl (4S,5R)-4-[[2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11419025
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
5-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 140903609
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate (CID 11002352) is 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate is C/C=C/C[C@@H](C)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is XGYXRVHWUMUJRC-LTNQLONOSA-N. The full InChI is InChI=1S/C18H31NO5/c1-9-10-11-12(2)14-13(15(20)22-8)19(18(6,7)23-14)16(21)24-17(3,4)5/h9-10,12-14H,11H2,1-8H3/b10-9+/t12-,13+,14-/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 11002352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).