tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one

C28H45N2O12P — CID 167641237

IUPACtert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one
SMILESCC(C)(C)OC(=O)N1CC(=C2CCOC2=O)C1.CC(C)(C)OC(=O)N1CC(=O)C1.CCOP(=O)(OCC)C1CCOC1=O
InChIInChI=1S/C12H17NO4.C8H13NO3.C8H15O5P/c1-12(2,3)17-11(15)13-6-8(7-13)9-4-5-16-10(9)14;1-8(2,3)12-7(11)9-4-6(10)5-9;1-3-12-14(10,13-4-2)7-5-6-11-8(7)9/h4-7H2,1-3H3;4-5H2,1-3H3;7H,3-6H2,1-2H3
InChIKeyPEPFLHFJNNXUGH-UHFFFAOYSA-N
MW632.64 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one

tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one (PubChem CID 167641237) has the molecular formula C28H45N2O12P and a molecular weight of 632.64 g/mol. Its IUPAC name is tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one.

Molecular Properties

Compound Nametert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one
PubChem CID167641237
Molecular FormulaC28H45N2O12P
Molecular Weight632.64 g/mol
Exact Mass632.27
IUPAC Nametert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one
SMILESCC(C)(C)OC(=O)N1CC(=C2CCOC2=O)C1.CC(C)(C)OC(=O)N1CC(=O)C1.CCOP(=O)(OCC)C1CCOC1=O
InChIInChI=1S/C12H17NO4.C8H13NO3.C8H15O5P/c1-12(2,3)17-11(15)13-6-8(7-13)9-4-5-16-10(9)14;1-8(2,3)12-7(11)9-4-6(10)5-9;1-3-12-14(10,13-4-2)7-5-6-11-8(7)9/h4-7H2,1-3H3;4-5H2,1-3H3;7H,3-6H2,1-2H3
InChIKeyPEPFLHFJNNXUGH-UHFFFAOYSA-N
XLogP3.85
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-oxooxolan-3-ylidene)pyrrolidine-1-carboxylate
CID 178184544
tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate
CID 58804126
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160945142
tert-butyl 3-(oxan-2-ylmethoxyimino)azetidine-1-carboxylate
CID 142435503
tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate
CID 46913929
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
tert-butyl (2S)-2-[[(3R)-2-oxooxolan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 11594206
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one?
The IUPAC name of tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one (CID 167641237) is tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one.
What is the SMILES notation for tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one?
The canonical SMILES for tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one is CC(C)(C)OC(=O)N1CC(=C2CCOC2=O)C1.CC(C)(C)OC(=O)N1CC(=O)C1.CCOP(=O)(OCC)C1CCOC1=O.
What is the InChIKey of tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one?
The InChIKey is PEPFLHFJNNXUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C8H13NO3.C8H15O5P/c1-12(2,3)17-11(15)13-6-8(7-13)9-4-5-16-10(9)14;1-8(2,3)12-7(11)9-4-6(10)5-9;1-3-12-14(10,13-4-2)7-5-6-11-8(7)9/h4-7H2,1-3H3;4-5H2,1-3H3;7H,3-6H2,1-2H3.
What are the key properties of tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one?
tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one has a molecular weight of 632.64 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(2-oxooxolan-3-ylidene)azetidine-1-carboxylate;3-diethoxyphosphoryloxolan-2-one is sourced from PubChem (CID 167641237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).