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

C13H23NO4 — CID 10923184

IUPACtert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC=O)COC1(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyJTTLVKBYFKMWOI-JTQLQIEISA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds3

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

tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 10923184) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID10923184
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC=O)COC1(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyJTTLVKBYFKMWOI-JTQLQIEISA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate (CID 10923184) is tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCC=O)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is JTTLVKBYFKMWOI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 3 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-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10923184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).