tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

C33H33FN4O6 — CID 58744560

About tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58744560) has the molecular formula C33H33FN4O6 and a molecular weight of 600.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744560
• Molecular Formula: C33H33FN4O6
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.24
• IUPAC Name: tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2c-4ccc3ccccc23)C1
• InChI: InChI=1S/C33H33FN4O6/c1-33(2,3)44-32(41)35-20-10-11-37(17-20)27-24(34)16-22-26-30(27)43-29-21-7-5-4-6-19(21)8-9-25(29)38(26)18-23(28(22)39)31(40)36-12-14-42-15-13-36/h4-9,16,18,20H,10-15,17H2,1-3H3,(H,35,41)/t20-/m1/s1
• InChIKey: WVONMWDOUKXGKV-HXUWFJFHSA-N
• XLogP: 4.96
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (CID 58744560) is tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2c-4ccc3ccccc23)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is WVONMWDOUKXGKV-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H33FN4O6/c1-33(2,3)44-32(41)35-20-10-11-37(17-20)27-24(34)16-22-26-30(27)43-29-21-7-5-4-6-19(21)8-9-25(29)38(26)18-23(28(22)39)31(40)36-12-14-42-15-13-36/h4-9,16,18,20H,10-15,17H2,1-3H3,(H,35,41)/t20-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 600.65 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[15-fluoro-19-(morpholine-4-carbonyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).