tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H49NO4 — CID 11775318

IUPACtert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC1=C([C@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(21)24(29)23-20-31-27(5,6)28(23)25(30)32-26(2,3)4/h23-24,29H,7-20H2,1-6H3/t23-,24+/m1/s1
InChIKeyVIKIOVDWAVCCJZ-RPWUZVMVSA-N
MW451.69 g/mol
LogP7.12
Rot. Bonds14

About tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11775318) has the molecular formula C27H49NO4 and a molecular weight of 451.69 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11775318
Molecular FormulaC27H49NO4
Molecular Weight451.69 g/mol
Exact Mass451.37
IUPAC Nametert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC1=C([C@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(21)24(29)23-20-31-27(5,6)28(23)25(30)32-26(2,3)4/h23-24,29H,7-20H2,1-6H3/t23-,24+/m1/s1
InChIKeyVIKIOVDWAVCCJZ-RPWUZVMVSA-N
XLogP7.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 57.12
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'}

Analyze tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11775318) is tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC1=C([C@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VIKIOVDWAVCCJZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(21)24(29)23-20-31-27(5,6)28(23)25(30)32-26(2,3)4/h23-24,29H,7-20H2,1-6H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 451.69 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11775318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).