1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one

C16H25N5O2 — CID 70741647

IUPAC1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(C(=O)N2CCC(n3cnnc3)CC2)CC1=O
InChIInChI=1S/C16H25N5O2/c1-16(2,3)21-9-12(8-14(21)22)15(23)19-6-4-13(5-7-19)20-10-17-18-11-20/h10-13H,4-9H2,1-3H3
InChIKeyVHCYMQLZXOUABP-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.09
Rot. Bonds2

About 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one

1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 70741647) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID70741647
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(C(=O)N2CCC(n3cnnc3)CC2)CC1=O
InChIInChI=1S/C16H25N5O2/c1-16(2,3)21-9-12(8-14(21)22)15(23)19-6-4-13(5-7-19)20-10-17-18-11-20/h10-13H,4-9H2,1-3H3
InChIKeyVHCYMQLZXOUABP-UHFFFAOYSA-N
XLogP1.09
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 70741647) is 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one is CC(C)(C)N1CC(C(=O)N2CCC(n3cnnc3)CC2)CC1=O.
What is the InChIKey of 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is VHCYMQLZXOUABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)21-9-12(8-14(21)22)15(23)19-6-4-13(5-7-19)20-10-17-18-11-20/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 319.41 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 70741647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).