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

C13H24BrNO3 — CID 59229635

IUPACtert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCCBr)COC1(C)C
InChIInChI=1S/C13H24BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h10H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyIZGSEIGGEWDALD-JTQLQIEISA-N
MW322.24 g/mol
LogP3.53
Rot. Bonds3

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

tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59229635) has the molecular formula C13H24BrNO3 and a molecular weight of 322.24 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59229635
Molecular FormulaC13H24BrNO3
Molecular Weight322.24 g/mol
Exact Mass321.09
IUPAC Nametert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCCBr)COC1(C)C
InChIInChI=1S/C13H24BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h10H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyIZGSEIGGEWDALD-JTQLQIEISA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59229635) is tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCCBr)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IZGSEIGGEWDALD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h10H,6-9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 322.24 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-bromopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59229635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).