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

C16H27NO4 — CID 71519974

IUPACtert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCC=O
InChIInChI=1S/C16H27NO4/c1-7-9-13-12(10-8-11-18)17(16(5,6)20-13)14(19)21-15(2,3)4/h7,11-13H,1,8-10H2,2-6H3/t12-,13+/m0/s1
InChIKeyRULXGUYVFYCBFW-QWHCGFSZSA-N
MW297.40 g/mol
LogP3.28
Rot. Bonds5

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

tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 71519974) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID71519974
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCC=O
InChIInChI=1S/C16H27NO4/c1-7-9-13-12(10-8-11-18)17(16(5,6)20-13)14(19)21-15(2,3)4/h7,11-13H,1,8-10H2,2-6H3/t12-,13+/m0/s1
InChIKeyRULXGUYVFYCBFW-QWHCGFSZSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 71519974) is tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCC=O.
What is the InChIKey of tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RULXGUYVFYCBFW-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-9-13-12(10-8-11-18)17(16(5,6)20-13)14(19)21-15(2,3)4/h7,11-13H,1,8-10H2,2-6H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2,2-dimethyl-4-(3-oxopropyl)-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 71519974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).