tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate

C31H57NO3 — CID 123194600

IUPACtert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCC1=C(CC2COC(C)(C)N2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C31H57NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-26-22-19-20-23-27(26)24-28-25-34-31(5,6)32(28)29(33)35-30(2,3)4/h28H,7-25H2,1-6H3
InChIKeyFFHXRJLNOIWULV-UHFFFAOYSA-N
MW491.80 g/mol
LogP9.71
Rot. Bonds15

About tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 123194600) has the molecular formula C31H57NO3 and a molecular weight of 491.80 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID123194600
Molecular FormulaC31H57NO3
Molecular Weight491.80 g/mol
Exact Mass491.43
IUPAC Nametert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCC1=C(CC2COC(C)(C)N2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C31H57NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-26-22-19-20-23-27(26)24-28-25-34-31(5,6)32(28)29(33)35-30(2,3)4/h28H,7-25H2,1-6H3
InChIKeyFFHXRJLNOIWULV-UHFFFAOYSA-N
XLogP9.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate (CID 123194600) is tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCCC1=C(CC2COC(C)(C)N2C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is FFHXRJLNOIWULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-26-22-19-20-23-27(26)24-28-25-34-31(5,6)32(28)29(33)35-30(2,3)4/h28H,7-25H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 491.80 g/mol, XLogP of 9.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123194600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).