tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H39NO4 — CID 101180257

IUPACtert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCC#CC(C)(C)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-9-10-11-12-13-14-15-21(5,6)18(24)17-16-26-22(7,8)23(17)19(25)27-20(2,3)4/h17-18,24H,9-13,16H2,1-8H3/t17-,18-/m0/s1
InChIKeyICJMGEJFVCWSJW-ROUUACIJSA-N
MW381.56 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101180257) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101180257
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nametert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCC#CC(C)(C)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-9-10-11-12-13-14-15-21(5,6)18(24)17-16-26-22(7,8)23(17)19(25)27-20(2,3)4/h17-18,24H,9-13,16H2,1-8H3/t17-,18-/m0/s1
InChIKeyICJMGEJFVCWSJW-ROUUACIJSA-N
XLogP4.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(1R)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10784422
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,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11004992
tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11775318
tert-butyl (4S)-4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12993001
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 101045366
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344420
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
CID 157062241
CID 157062241

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101180257) is tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCC#CC(C)(C)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ICJMGEJFVCWSJW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H39NO4/c1-9-10-11-12-13-14-15-21(5,6)18(24)17-16-26-22(7,8)23(17)19(25)27-20(2,3)4/h17-18,24H,9-13,16H2,1-8H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101180257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).