(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one

C14H16N4O2 — CID 9400855

IUPAC(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C[C@@H](C(=O)n2nnc3ccccc32)CC1=O
InChIInChI=1S/C14H16N4O2/c1-9(2)17-8-10(7-13(17)19)14(20)18-12-6-4-3-5-11(12)15-16-18/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBOIBSBGVQFPRFF-JTQLQIEISA-N
MW272.31 g/mol
LogP1.33
Rot. Bonds2

About (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one

(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one (PubChem CID 9400855) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
PubChem CID9400855
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C[C@@H](C(=O)n2nnc3ccccc32)CC1=O
InChIInChI=1S/C14H16N4O2/c1-9(2)17-8-10(7-13(17)19)14(20)18-12-6-4-3-5-11(12)15-16-18/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBOIBSBGVQFPRFF-JTQLQIEISA-N
XLogP1.33
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one (CID 9400855) is (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one is CC(C)N1C[C@@H](C(=O)n2nnc3ccccc32)CC1=O.
What is the InChIKey of (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is BOIBSBGVQFPRFF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9(2)17-8-10(7-13(17)19)14(20)18-12-6-4-3-5-11(12)15-16-18/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one?
(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 272.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 9400855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).