tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

C20H27BrFN3O3S — CID 126583813

IUPACtert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C
InChIInChI=1S/C20H27BrFN3O3S/c1-18(2,3)28-17(26)24-16-19(4,5)29(27)15(9-10-23-29)20(6,25-16)13-11-12(21)7-8-14(13)22/h7-8,11,15H,9-10H2,1-6H3,(H,24,25,26)/t15-,20+,29+/m0/s1
InChIKeyYIJGJTJRLAJDLC-DUSPBPIISA-N
MW488.42 g/mol
LogP4.76
Rot. Bonds1

About tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate (PubChem CID 126583813) has the molecular formula C20H27BrFN3O3S and a molecular weight of 488.42 g/mol. Its IUPAC name is tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
PubChem CID126583813
Molecular FormulaC20H27BrFN3O3S
Molecular Weight488.42 g/mol
Exact Mass487.09
IUPAC Nametert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C
InChIInChI=1S/C20H27BrFN3O3S/c1-18(2,3)28-17(26)24-16-19(4,5)29(27)15(9-10-23-29)20(6,25-16)13-11-12(21)7-8-14(13)22/h7-8,11,15H,9-10H2,1-6H3,(H,24,25,26)/t15-,20+,29+/m0/s1
InChIKeyYIJGJTJRLAJDLC-DUSPBPIISA-N
XLogP4.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate (CID 126583813) is tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?
The InChIKey is YIJGJTJRLAJDLC-DUSPBPIISA-N. The full InChI is InChI=1S/C20H27BrFN3O3S/c1-18(2,3)28-17(26)24-16-19(4,5)29(27)15(9-10-23-29)20(6,25-16)13-11-12(21)7-8-14(13)22/h7-8,11,15H,9-10H2,1-6H3,(H,24,25,26)/t15-,20+,29+/m0/s1.
What are the key properties of tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?
tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate has a molecular weight of 488.42 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate is sourced from PubChem (CID 126583813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).