1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide

C27H52FN3O2 — CID 159770051

IUPAC1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide
SMILESC=C(CC(C)(C)C)N1CC(F)C1.CC(C)(C)CC(=O)N1CCC1.CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C10H18FN.C9H17NO.C8H17NO/c1-8(5-10(2,3)4)12-6-9(11)7-12;1-9(2,3)7-8(11)10-5-4-6-10;1-8(2,3)6-7(10)9(4)5/h9H,1,5-7H2,2-4H3;4-7H2,1-3H3;6H2,1-5H3
InChIKeyNFZPIJUTBJRXPB-UHFFFAOYSA-N
MW469.73 g/mol
LogP5.76
Rot. Bonds4

About 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide

1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide (PubChem CID 159770051) has the molecular formula C27H52FN3O2 and a molecular weight of 469.73 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide
PubChem CID159770051
Molecular FormulaC27H52FN3O2
Molecular Weight469.73 g/mol
Exact Mass469.40
IUPAC Name1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide
SMILESC=C(CC(C)(C)C)N1CC(F)C1.CC(C)(C)CC(=O)N1CCC1.CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C10H18FN.C9H17NO.C8H17NO/c1-8(5-10(2,3)4)12-6-9(11)7-12;1-9(2,3)7-8(11)10-5-4-6-10;1-8(2,3)6-7(10)9(4)5/h9H,1,5-7H2,2-4H3;4-7H2,1-3H3;6H2,1-5H3
InChIKeyNFZPIJUTBJRXPB-UHFFFAOYSA-N
XLogP5.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.73
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide?
The IUPAC name of 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide (CID 159770051) is 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide.
What is the SMILES notation for 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide?
The canonical SMILES for 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide is C=C(CC(C)(C)C)N1CC(F)C1.CC(C)(C)CC(=O)N1CCC1.CN(C)C(=O)CC(C)(C)C.
What is the InChIKey of 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide?
The InChIKey is NFZPIJUTBJRXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN.C9H17NO.C8H17NO/c1-8(5-10(2,3)4)12-6-9(11)7-12;1-9(2,3)7-8(11)10-5-4-6-10;1-8(2,3)6-7(10)9(4)5/h9H,1,5-7H2,2-4H3;4-7H2,1-3H3;6H2,1-5H3.
What are the key properties of 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide?
1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide has a molecular weight of 469.73 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3,3-dimethylbutan-1-one;1-(4,4-dimethylpent-1-en-2-yl)-3-fluoroazetidine;N,N,3,3-tetramethylbutanamide is sourced from PubChem (CID 159770051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).