tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate

C20H22ClFN6O4 — CID 166021308

About tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 166021308) has the molecular formula C20H22ClFN6O4 and a molecular weight of 464.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate
• PubChem CID: 166021308
• Molecular Formula: C20H22ClFN6O4
• Molecular Weight: 464.89 g/mol
• Exact Mass: 464.14
• IUPAC Name: tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
• InChI: InChI=1S/C20H22ClFN6O4/c1-20(2,3)32-19(30)24-14(11-29)10-28-26-17(25-27-28)12-4-6-15(7-5-12)31-18-16(22)8-13(21)9-23-18/h4-9,14,29H,10-11H2,1-3H3,(H,24,30)/t14-/m0/s1
• InChIKey: HDAGGZGUAULCNE-AWEZNQCLSA-N
• XLogP: 3.21
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate (CID 166021308) is tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate?

The InChIKey is HDAGGZGUAULCNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClFN6O4/c1-20(2,3)32-19(30)24-14(11-29)10-28-26-17(25-27-28)12-4-6-15(7-5-12)31-18-16(22)8-13(21)9-23-18/h4-9,14,29H,10-11H2,1-3H3,(H,24,30)/t14-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 464.89 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 166021308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).