tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate

C17H31N3O3 — CID 122139262

IUPACtert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1CCC(N2CCCNC2=O)CC1
InChIInChI=1S/C17H31N3O3/c1-5-14(15(21)23-17(2,3)4)19-11-7-13(8-12-19)20-10-6-9-18-16(20)22/h13-14H,5-12H2,1-4H3,(H,18,22)
InChIKeyAFMQEUNBBZPTLL-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate

tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate (PubChem CID 122139262) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate
PubChem CID122139262
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1CCC(N2CCCNC2=O)CC1
InChIInChI=1S/C17H31N3O3/c1-5-14(15(21)23-17(2,3)4)19-11-7-13(8-12-19)20-10-6-9-18-16(20)22/h13-14H,5-12H2,1-4H3,(H,18,22)
InChIKeyAFMQEUNBBZPTLL-UHFFFAOYSA-N
XLogP1.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate (CID 122139262) is tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate is CCC(C(=O)OC(C)(C)C)N1CCC(N2CCCNC2=O)CC1.
What is the InChIKey of tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate?
The InChIKey is AFMQEUNBBZPTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-5-14(15(21)23-17(2,3)4)19-11-7-13(8-12-19)20-10-6-9-18-16(20)22/h13-14H,5-12H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate?
tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate has a molecular weight of 325.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butanoate is sourced from PubChem (CID 122139262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).