[(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid

C22H19N3O4 — CID 174160899

About [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid

[(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid (PubChem CID 174160899) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid
• PubChem CID: 174160899
• Molecular Formula: C22H19N3O4
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.14
• IUPAC Name: [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid
• SMILES: O=C(O)N[C@@H](Cc1ccccn1)c1ccccc1-c1noc2cc(CO)ccc12
• InChI: InChI=1S/C22H19N3O4/c26-13-14-8-9-18-20(11-14)29-25-21(18)17-7-2-1-6-16(17)19(24-22(27)28)12-15-5-3-4-10-23-15/h1-11,19,24,26H,12-13H2,(H,27,28)/t19-/m0/s1
• InChIKey: BQVFPBWDMWRHGB-IBGZPJMESA-N
• XLogP: 3.93
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid?

The IUPAC name of [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid (CID 174160899) is [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid?

The canonical SMILES for [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid is O=C(O)N[C@@H](Cc1ccccn1)c1ccccc1-c1noc2cc(CO)ccc12.

What is the InChIKey of [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid?

The InChIKey is BQVFPBWDMWRHGB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O4/c26-13-14-8-9-18-20(11-14)29-25-21(18)17-7-2-1-6-16(17)19(24-22(27)28)12-15-5-3-4-10-23-15/h1-11,19,24,26H,12-13H2,(H,27,28)/t19-/m0/s1.

What are the key properties of [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid?

[(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid has a molecular weight of 389.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid is sourced from PubChem (CID 174160899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).