tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H32BrNO3 — CID 14424781

IUPACtert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CBr)OC1(C)C
InChIInChI=1S/C18H32BrNO3/c1-17(2,3)23-16(21)20-14(11-13-9-7-6-8-10-13)15(12-19)22-18(20,4)5/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyPXBBYPICJJHUKN-LSDHHAIUSA-N
MW390.36 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14424781) has the molecular formula C18H32BrNO3 and a molecular weight of 390.36 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14424781
Molecular FormulaC18H32BrNO3
Molecular Weight390.36 g/mol
Exact Mass389.16
IUPAC Nametert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CBr)OC1(C)C
InChIInChI=1S/C18H32BrNO3/c1-17(2,3)23-16(21)20-14(11-13-9-7-6-8-10-13)15(12-19)22-18(20,4)5/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyPXBBYPICJJHUKN-LSDHHAIUSA-N
XLogP5.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.09
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,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14424781) is tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CBr)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PXBBYPICJJHUKN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H32BrNO3/c1-17(2,3)23-16(21)20-14(11-13-9-7-6-8-10-13)15(12-19)22-18(20,4)5/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-(bromomethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14424781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).