tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

C24H26BrN3O3S — CID 11827394

IUPACtert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(Br)cc1
InChIInChI=1S/C24H26BrN3O3S/c1-24(2,3)31-23(30)21-15(8-13-20(21)32-17-11-9-16(25)10-12-17)14-28-22(29)18-6-4-5-7-19(18)26-27-28/h4-7,9-12,15,20-21H,8,13-14H2,1-3H3/t15-,20+,21-/m0/s1
InChIKeyWPXOMHWUODBXPF-RVHYNSKXSA-N
MW516.46 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 11827394) has the molecular formula C24H26BrN3O3S and a molecular weight of 516.46 g/mol. Its IUPAC name is tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
PubChem CID11827394
Molecular FormulaC24H26BrN3O3S
Molecular Weight516.46 g/mol
Exact Mass515.09
IUPAC Nametert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(Br)cc1
InChIInChI=1S/C24H26BrN3O3S/c1-24(2,3)31-23(30)21-15(8-13-20(21)32-17-11-9-16(25)10-12-17)14-28-22(29)18-6-4-5-7-19(18)26-27-28/h4-7,9-12,15,20-21H,8,13-14H2,1-3H3/t15-,20+,21-/m0/s1
InChIKeyWPXOMHWUODBXPF-RVHYNSKXSA-N
XLogP5.08
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,5R)-2-[4-(1,3-benzothiazol-2-yl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 10962838
(1S,2S,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 70025256
(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 70027772
2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 129088965
2-(trimethyl-λ4-sulfanyl)ethyl 2-formyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 129102233
2-trimethylsilylethyl 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 140783448
tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 124873958
(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
CID 118427604
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
CID 56794793
2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123250445
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (CID 11827394) is tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
The InChIKey is WPXOMHWUODBXPF-RVHYNSKXSA-N. The full InChI is InChI=1S/C24H26BrN3O3S/c1-24(2,3)31-23(30)21-15(8-13-20(21)32-17-11-9-16(25)10-12-17)14-28-22(29)18-6-4-5-7-19(18)26-27-28/h4-7,9-12,15,20-21H,8,13-14H2,1-3H3/t15-,20+,21-/m0/s1.
What are the key properties of tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?
tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 516.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5R)-2-(4-bromophenyl)sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11827394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).