tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C12H21NO4 — CID 10966732

IUPACtert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C=O
InChIInChI=1S/C12H21NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h7-9H,1-6H3/t8-,9-/m1/s1
InChIKeyKDDCJBFJUBOMOR-RKDXNWHRSA-N
MW243.30 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10966732) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10966732
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C=O
InChIInChI=1S/C12H21NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h7-9H,1-6H3/t8-,9-/m1/s1
InChIKeyKDDCJBFJUBOMOR-RKDXNWHRSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (R)-(+)-
CID 178792
3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (S)-(-)-
CID 179824
3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 688220
3-tert-Butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 688221
(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 10956272
Methyl 2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
CID 582488
Tert-butyl 3-formylmorpholine-4-carboxylate
CID 22342783
3-Tert-butyl 4-methyl 2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 43810963
3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (A+-)-
CID 3644090
3-tert-Butyl 4-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 5138497
(S)-Tert-butyl 4-acetyl-2,2-dimethyloxazolidine-3-carboxylate
CID 12988855
(2R,4S)-Methyl 2-tert-butyl-3-formyloxazolidine-4-carboxylate
CID 13523271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 10966732) is tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C=O.
What is the InChIKey of tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KDDCJBFJUBOMOR-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h7-9H,1-6H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10966732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).