tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate

C27H29ClF2N6O4 — CID 59485851

About tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate (PubChem CID 59485851) has the molecular formula C27H29ClF2N6O4 and a molecular weight of 575.02 g/mol. Its IUPAC name is tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 59485851
• Molecular Formula: C27H29ClF2N6O4
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.19
• IUPAC Name: tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nnnn2CC2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cc(F)cc(F)c2)CC1
• InChI: InChI=1S/C27H29ClF2N6O4/c1-27(2,3)40-25(37)34-10-8-16(9-11-34)24-31-32-33-35(24)15-22-23(17-12-19(29)14-20(30)13-17)36(26(38)39-22)21-6-4-18(28)5-7-21/h4-7,12-14,16,22-23H,8-11,15H2,1-3H3/t22?,23-/m0/s1
• InChIKey: YQZGDGBTYWLNPS-WCSIJFPASA-N
• XLogP: 5.49
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate (CID 59485851) is tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnnn2CC2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cc(F)cc(F)c2)CC1.

What is the InChIKey of tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is YQZGDGBTYWLNPS-WCSIJFPASA-N. The full InChI is InChI=1S/C27H29ClF2N6O4/c1-27(2,3)40-25(37)34-10-8-16(9-11-34)24-31-32-33-35(24)15-22-23(17-12-19(29)14-20(30)13-17)36(26(38)39-22)21-6-4-18(28)5-7-21/h4-7,12-14,16,22-23H,8-11,15H2,1-3H3/t22?,23-/m0/s1.

What are the key properties of tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 575.02 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59485851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).