tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H41NO4 — CID 53359194

IUPACtert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO4/c1-7-8-9-10-11-12-13-14-15-16-19(24)18-17-26-22(5,6)23(18)20(25)27-21(2,3)4/h15-16,18-19,24H,7-14,17H2,1-6H3/b16-15+/t18-,19+/m0/s1
InChIKeyAZWKJNVBWJXMKO-OVMWUVNSSA-N
MW383.57 g/mol
LogP5.42
Rot. Bonds10

About tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 53359194) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID53359194
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nametert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO4/c1-7-8-9-10-11-12-13-14-15-16-19(24)18-17-26-22(5,6)23(18)20(25)27-21(2,3)4/h15-16,18-19,24H,7-14,17H2,1-6H3/b16-15+/t18-,19+/m0/s1
InChIKeyAZWKJNVBWJXMKO-OVMWUVNSSA-N
XLogP5.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 53359194) is tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AZWKJNVBWJXMKO-OVMWUVNSSA-N. The full InChI is InChI=1S/C22H41NO4/c1-7-8-9-10-11-12-13-14-15-16-19(24)18-17-26-22(5,6)23(18)20(25)27-21(2,3)4/h15-16,18-19,24H,7-14,17H2,1-6H3/b16-15+/t18-,19+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 383.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E,1R)-1-hydroxydodec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 53359194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).