tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H45NO4 — CID 11305122

IUPACtert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1
InChIKeyYGBSGZPIDCXNEH-QFIPXVFZSA-N
MW435.65 g/mol
LogP6.63
Rot. Bonds12

About tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11305122) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11305122
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Nametert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1
InChIKeyYGBSGZPIDCXNEH-QFIPXVFZSA-N
XLogP6.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-hept-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 44157944
tert-butyl (4S)-2,2-dimethyl-4-undec-2-ynoyl-1,3-oxazolidine-3-carboxylate
CID 44158027
(S)-Tert-butyl 4-acetyl-2,2-dimethyloxazolidine-3-carboxylate
CID 12988855
tert-butyl (4R)-4-[(1S)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134934178
tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 162401748
tert-butyl (4S)-4-[(1R)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10784422
(R)-Tert-butyl 4-acetyl-2,2-dimethyloxazolidine-3-carboxylate
CID 10977654
tert-butyl (4R)-2,2-dimethyl-4-propanoyl-1,3-oxazolidine-3-carboxylate
CID 11448264
tert-Butyl 4-acetyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21593766
Tert-butyl 4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21593767
tert-Butyl 2,2-dimethyl-4-propionyloxazolidine-3-carboxylate
CID 22474786
tert-butyl (4S)-2,2-dimethyl-4-propanoyl-1,3-oxazolidine-3-carboxylate
CID 124491568

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11305122) is tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YGBSGZPIDCXNEH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 435.65 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-hexadec-2-ynoyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11305122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).