tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate

C22H28F6N4O6 — CID 169126065

IUPACtert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate
SMILESC[C@H]1CCCCC[C@](O)(C(F)(F)F)C(=O)NNC(=O)c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C22H28F6N4O6/c1-11-8-6-5-7-9-20(36,22(26,27)28)17(34)32-31-15(33)14-13(29-18(35)38-19(2,3)4)10-12(21(23,24)25)16(30-14)37-11/h10-11,36H,5-9H2,1-4H3,(H,29,35)(H,31,33)(H,32,34)/t11-,20+/m0/s1
InChIKeySKMRNDPONOEPBC-PRWKNARSSA-N
MW558.48 g/mol
LogP4.23
Rot. Bonds1

About tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate

tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate (PubChem CID 169126065) has the molecular formula C22H28F6N4O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate
PubChem CID169126065
Molecular FormulaC22H28F6N4O6
Molecular Weight558.48 g/mol
Exact Mass558.19
IUPAC Nametert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate
SMILESC[C@H]1CCCCC[C@](O)(C(F)(F)F)C(=O)NNC(=O)c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C22H28F6N4O6/c1-11-8-6-5-7-9-20(36,22(26,27)28)17(34)32-31-15(33)14-13(29-18(35)38-19(2,3)4)10-12(21(23,24)25)16(30-14)37-11/h10-11,36H,5-9H2,1-4H3,(H,29,35)(H,31,33)(H,32,34)/t11-,20+/m0/s1
InChIKeySKMRNDPONOEPBC-PRWKNARSSA-N
XLogP4.23
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate (CID 169126065) is tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate is C[C@H]1CCCCC[C@](O)(C(F)(F)F)C(=O)NNC(=O)c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate?
The InChIKey is SKMRNDPONOEPBC-PRWKNARSSA-N. The full InChI is InChI=1S/C22H28F6N4O6/c1-11-8-6-5-7-9-20(36,22(26,27)28)17(34)32-31-15(33)14-13(29-18(35)38-19(2,3)4)10-12(21(23,24)25)16(30-14)37-11/h10-11,36H,5-9H2,1-4H3,(H,29,35)(H,31,33)(H,32,34)/t11-,20+/m0/s1.
What are the key properties of tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate?
tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate has a molecular weight of 558.48 g/mol, XLogP of 4.23, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,9R)-9-hydroxy-3-methyl-10,13-dioxo-9,17-bis(trifluoromethyl)-2-oxa-11,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-15-yl]carbamate is sourced from PubChem (CID 169126065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).