tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate

C31H33FN4O8 — CID 177208037

About tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate

tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate (PubChem CID 177208037) has the molecular formula C31H33FN4O8 and a molecular weight of 608.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate
• PubChem CID: 177208037
• Molecular Formula: C31H33FN4O8
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.23
• IUPAC Name: tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)[C@@H]1CCON1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H33FN4O8/c1-6-31(41)20-10-24-25-18(13-35(24)27(38)19(20)14-42-28(31)39)17(16-9-15(2)21(32)11-22(16)34-25)12-33-26(37)23-7-8-43-36(23)29(40)44-30(3,4)5/h9-11,23,41H,6-8,12-14H2,1-5H3,(H,33,37)/t23-,31-/m0/s1
• InChIKey: NYVFXLPIIVWUED-FWUCURJTSA-N
• XLogP: 3.08
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate (CID 177208037) is tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)[C@@H]1CCON1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate?

The InChIKey is NYVFXLPIIVWUED-FWUCURJTSA-N. The full InChI is InChI=1S/C31H33FN4O8/c1-6-31(41)20-10-24-25-18(13-35(24)27(38)19(20)14-42-28(31)39)17(16-9-15(2)21(32)11-22(16)34-25)12-33-26(37)23-7-8-43-36(23)29(40)44-30(3,4)5/h9-11,23,41H,6-8,12-14H2,1-5H3,(H,33,37)/t23-,31-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate?

tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate has a molecular weight of 608.62 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 177208037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).