tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate

C29H45NO3 — CID 101045366

IUPACtert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCC#Cc1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H45NO3/c1-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)21-22-26-23-32-29(5,6)30(26)27(31)33-28(2,3)4/h17-20,26H,7-14,21-23H2,1-6H3/t26-/m1/s1
InChIKeyAGHWYCXJHYVKJC-AREMUKBSSA-N
MW455.68 g/mol
LogP7.48
Rot. Bonds10

About tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 101045366) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID101045366
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCC#Cc1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H45NO3/c1-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)21-22-26-23-32-29(5,6)30(26)27(31)33-28(2,3)4/h17-20,26H,7-14,21-23H2,1-6H3/t26-/m1/s1
InChIKeyAGHWYCXJHYVKJC-AREMUKBSSA-N
XLogP7.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87287898
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 71508454
tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11247957
tert-butyl (4S)-4-[(1R)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10784422
tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151549
tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101180257
tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67502410
tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151625
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate (CID 101045366) is tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCC#Cc1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is AGHWYCXJHYVKJC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H45NO3/c1-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)21-22-26-23-32-29(5,6)30(26)27(31)33-28(2,3)4/h17-20,26H,7-14,21-23H2,1-6H3/t26-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 455.68 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101045366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).