tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C36H42FN5O6 — CID 139548875

About tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 139548875) has the molecular formula C36H42FN5O6 and a molecular weight of 659.76 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
• PubChem CID: 139548875
• Molecular Formula: C36H42FN5O6
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.31
• IUPAC Name: tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
• SMILES: CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1
• InChI: InChI=1S/C36H42FN5O6/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43)/t26?,29-,31+/m1/s1
• InChIKey: JZIBWRHNKDQDCD-ZZIWSCQDSA-N
• XLogP: 5.29
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 139548875) is tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.

What is the InChIKey of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The InChIKey is JZIBWRHNKDQDCD-ZZIWSCQDSA-N. The full InChI is InChI=1S/C36H42FN5O6/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43)/t26?,29-,31+/m1/s1.

What are the key properties of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 659.76 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 139548875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).