tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H31NO3 — CID 134974723

IUPACtert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C#C/C2=C/CCCCCC2)COC1(C)C
InChIInChI=1S/C20H31NO3/c1-19(2,3)24-18(22)21-17(15-23-20(21,4)5)14-13-16-11-9-7-6-8-10-12-16/h11,17H,6-10,12,15H2,1-5H3/b16-11+/t17-/m1/s1
InChIKeySWRICBWYRKMMJH-ABPVARSCSA-N
MW333.47 g/mol
LogP4.64
Rot. Bonds

About tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134974723) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134974723
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C#C/C2=C/CCCCCC2)COC1(C)C
InChIInChI=1S/C20H31NO3/c1-19(2,3)24-18(22)21-17(15-23-20(21,4)5)14-13-16-11-9-7-6-8-10-12-16/h11,17H,6-10,12,15H2,1-5H3/b16-11+/t17-/m1/s1
InChIKeySWRICBWYRKMMJH-ABPVARSCSA-N
XLogP4.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134974723) is tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C#C/C2=C/CCCCCC2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SWRICBWYRKMMJH-ABPVARSCSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2,3)24-18(22)21-17(15-23-20(21,4)5)14-13-16-11-9-7-6-8-10-12-16/h11,17H,6-10,12,15H2,1-5H3/b16-11+/t17-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[2-[(1E)-cycloocten-1-yl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134974723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).