1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate

C13H19NO4 — CID 167719155

IUPAC1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
SMILESC#CCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-6-7-13(10(15)17-5)8-14(9-13)11(16)18-12(2,3)4/h1H,7-9H2,2-5H3
InChIKeyOJUYNCMMAGQWRQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate (PubChem CID 167719155) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
PubChem CID167719155
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
SMILESC#CCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-6-7-13(10(15)17-5)8-14(9-13)11(16)18-12(2,3)4/h1H,7-9H2,2-5H3
InChIKeyOJUYNCMMAGQWRQ-UHFFFAOYSA-N
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate
CID 176798319
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
CID 118798171
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate (CID 167719155) is 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate is C#CCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate?
The InChIKey is OJUYNCMMAGQWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-7-13(10(15)17-5)8-14(9-13)11(16)18-12(2,3)4/h1H,7-9H2,2-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 167719155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).