3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C19H20N4O3 — CID 125004054

About 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 125004054) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 125004054
• Molecular Formula: C19H20N4O3
• Molecular Weight: 352.39 g/mol
• Exact Mass: 352.15
• IUPAC Name: 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: CNc1cc([C@@H]2CCCN2C(=O)Cn2c(=O)oc3ccccc32)ccn1
• InChI: InChI=1S/C19H20N4O3/c1-20-17-11-13(8-9-21-17)14-6-4-10-22(14)18(24)12-23-15-5-2-3-7-16(15)26-19(23)25/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,21)/t14-/m0/s1
• InChIKey: SVVDJUYMLSIWAK-AWEZNQCLSA-N
• XLogP: 2.39
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.39
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 125004054) is 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is CNc1cc([C@@H]2CCCN2C(=O)Cn2c(=O)oc3ccccc32)ccn1.

What is the InChIKey of 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is SVVDJUYMLSIWAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-20-17-11-13(8-9-21-17)14-6-4-10-22(14)18(24)12-23-15-5-2-3-7-16(15)26-19(23)25/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,21)/t14-/m0/s1.

What are the key properties of 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 352.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 125004054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).