acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde

C57H106F3N7O13 — CID 157147240

IUPACacetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NC2COC2)CC1.CC=O.CCN(C1CCCCC1)C1COC1.CCN(C1CCN(C(=O)OC(C)(C)C)CC1)C1COC1.NC1COC1.O=CC(F)(F)F
InChIInChI=1S/C15H28N2O3.C13H24N2O3.C11H21NO.C10H17NO3.C3H7NO.C2HF3O.C2H4O.CH4/c1-5-17(13-10-19-11-13)12-6-8-16(9-7-12)14(18)20-15(2,3)4;1-13(2,3)18-12(16)15-6-4-10(5-7-15)14-11-8-17-9-11;1-2-12(11-8-13-9-11)10-6-4-3-5-7-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-3-1-5-2-3;3-2(4,5)1-6;1-2-3;/h12-13H,5-11H2,1-4H3;10-11,14H,4-9H2,1-3H3;10-11H,2-9H2,1H3;4-7H2,1-3H3;3H,1-2,4H2;1H;2H,1H3;1H4
InChIKeyAKVQCZSUTZDWGK-UHFFFAOYSA-N
MW1154.50 g/mol
LogP8.04
Rot. Bonds8

About acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde

acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 157147240) has the molecular formula C57H106F3N7O13 and a molecular weight of 1154.50 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameacetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde
PubChem CID157147240
Molecular FormulaC57H106F3N7O13
Molecular Weight1154.50 g/mol
Exact Mass1153.78
IUPAC Nameacetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NC2COC2)CC1.CC=O.CCN(C1CCCCC1)C1COC1.CCN(C1CCN(C(=O)OC(C)(C)C)CC1)C1COC1.NC1COC1.O=CC(F)(F)F
InChIInChI=1S/C15H28N2O3.C13H24N2O3.C11H21NO.C10H17NO3.C3H7NO.C2HF3O.C2H4O.CH4/c1-5-17(13-10-19-11-13)12-6-8-16(9-7-12)14(18)20-15(2,3)4;1-13(2,3)18-12(16)15-6-4-10(5-7-15)14-11-8-17-9-11;1-2-12(11-8-13-9-11)10-6-4-3-5-7-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-3-1-5-2-3;3-2(4,5)1-6;1-2-3;/h12-13H,5-11H2,1-4H3;10-11,14H,4-9H2,1-3H3;10-11H,2-9H2,1H3;4-7H2,1-3H3;3H,1-2,4H2;1H;2H,1H3;1H4
InChIKeyAKVQCZSUTZDWGK-UHFFFAOYSA-N
XLogP8.04
TPSA221.28 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.50
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde (CID 157147240) is acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NC2COC2)CC1.CC=O.CCN(C1CCCCC1)C1COC1.CCN(C1CCN(C(=O)OC(C)(C)C)CC1)C1COC1.NC1COC1.O=CC(F)(F)F.
What is the InChIKey of acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is AKVQCZSUTZDWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3.C13H24N2O3.C11H21NO.C10H17NO3.C3H7NO.C2HF3O.C2H4O.CH4/c1-5-17(13-10-19-11-13)12-6-8-16(9-7-12)14(18)20-15(2,3)4;1-13(2,3)18-12(16)15-6-4-10(5-7-15)14-11-8-17-9-11;1-2-12(11-8-13-9-11)10-6-4-3-5-7-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-3-1-5-2-3;3-2(4,5)1-6;1-2-3;/h12-13H,5-11H2,1-4H3;10-11,14H,4-9H2,1-3H3;10-11H,2-9H2,1H3;4-7H2,1-3H3;3H,1-2,4H2;1H;2H,1H3;1H4.
What are the key properties of acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde?
acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1154.50 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;tert-butyl 4-[ethyl(oxetan-3-yl)amino]piperidine-1-carboxylate;tert-butyl 4-(oxetan-3-ylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-ethyloxetan-3-amine;methane;oxetan-3-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157147240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).