tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

C15H28ClNO3 — CID 18633337

IUPACtert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1[C@H](CCCl)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28ClNO3/c1-10(2)12-11(8-9-16)19-15(6,7)17(12)13(18)20-14(3,4)5/h10-12H,8-9H2,1-7H3/t11-,12-/m0/s1
InChIKeyKURANDRUOUWONZ-RYUDHWBXSA-N
MW305.85 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate (PubChem CID 18633337) has the molecular formula C15H28ClNO3 and a molecular weight of 305.85 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
PubChem CID18633337
Molecular FormulaC15H28ClNO3
Molecular Weight305.85 g/mol
Exact Mass305.18
IUPAC Nametert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1[C@H](CCCl)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28ClNO3/c1-10(2)12-11(8-9-16)19-15(6,7)17(12)13(18)20-14(3,4)5/h10-12H,8-9H2,1-7H3/t11-,12-/m0/s1
InChIKeyKURANDRUOUWONZ-RYUDHWBXSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.01
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-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate (CID 18633337) is tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate is CC(C)[C@H]1[C@H](CCCl)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KURANDRUOUWONZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28ClNO3/c1-10(2)12-11(8-9-16)19-15(6,7)17(12)13(18)20-14(3,4)5/h10-12H,8-9H2,1-7H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate has a molecular weight of 305.85 g/mol, XLogP of 4.01, 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-(2-chloroethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 18633337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).