tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid

C21H30N4O5 — CID 67996141

About tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid

tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 67996141) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• PubChem CID: 67996141
• Molecular Formula: C21H30N4O5
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.22
• IUPAC Name: tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• SMILES: COc1cnc2ccc(=O)n(CCN3CC[C@@H](N(C(=O)O)C(C)(C)C)[C@@H](O)C3)c2c1
• InChI: InChI=1S/C21H30N4O5/c1-21(2,3)25(20(28)29)16-7-8-23(13-18(16)26)9-10-24-17-11-14(30-4)12-22-15(17)5-6-19(24)27/h5-6,11-12,16,18,26H,7-10,13H2,1-4H3,(H,28,29)/t16-,18+/m1/s1
• InChIKey: XAOLHQAEOQOSEP-AEFFLSMTSA-N
• XLogP: 1.62
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The IUPAC name of tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid (CID 67996141) is tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid is COc1cnc2ccc(=O)n(CCN3CC[C@@H](N(C(=O)O)C(C)(C)C)[C@@H](O)C3)c2c1.

What is the InChIKey of tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The InChIKey is XAOLHQAEOQOSEP-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)25(20(28)29)16-7-8-23(13-18(16)26)9-10-24-17-11-14(30-4)12-22-15(17)5-6-19(24)27/h5-6,11-12,16,18,26H,7-10,13H2,1-4H3,(H,28,29)/t16-,18+/m1/s1.

What are the key properties of tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 418.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67996141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).