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

C27H51NO4 — CID 70999019

IUPACtert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCC(C)/C=C/[C@@H](OC)C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H51NO4/c1-9-10-11-12-13-14-15-16-17-18-22(2)19-20-24(30-8)23-21-31-27(6,7)28(23)25(29)32-26(3,4)5/h19-20,22-24H,9-18,21H2,1-8H3/b20-19+/t22?,23?,24-/m1/s1
InChIKeyCGOGEOQOZXMSFP-QLEWWOMXSA-N
MW453.71 g/mol
LogP7.49
Rot. Bonds14

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

tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70999019) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70999019
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Nametert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCC(C)/C=C/[C@@H](OC)C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H51NO4/c1-9-10-11-12-13-14-15-16-17-18-22(2)19-20-24(30-8)23-21-31-27(6,7)28(23)25(29)32-26(3,4)5/h19-20,22-24H,9-18,21H2,1-8H3/b20-19+/t22?,23?,24-/m1/s1
InChIKeyCGOGEOQOZXMSFP-QLEWWOMXSA-N
XLogP7.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 57.49
H-Bond Donors ≤ 50
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 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70999019) is tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCC(C)/C=C/[C@@H](OC)C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CGOGEOQOZXMSFP-QLEWWOMXSA-N. The full InChI is InChI=1S/C27H51NO4/c1-9-10-11-12-13-14-15-16-17-18-22(2)19-20-24(30-8)23-21-31-27(6,7)28(23)25(29)32-26(3,4)5/h19-20,22-24H,9-18,21H2,1-8H3/b20-19+/t22?,23?,24-/m1/s1.
What are the key properties of tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 453.71 g/mol, XLogP of 7.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E,1R)-1-methoxy-4-methylpentadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).