methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate

C22H19BrN2O6 — CID 140940811

IUPACmethyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)OCc3ccccc3)cc(Br)c3c2n(c1=O)[C@@H](C)CO3
InChIInChI=1S/C22H19BrN2O6/c1-12-10-30-19-16(23)9-17(24-22(28)31-11-13-6-4-3-5-7-13)14-8-15(21(27)29-2)20(26)25(12)18(14)19/h3-9,12H,10-11H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyJIYXAMMEVQOTAZ-LBPRGKRZSA-N
MW487.31 g/mol
LogP4.25
Rot. Bonds4

About methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate

methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate (PubChem CID 140940811) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
PubChem CID140940811
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Namemethyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)OCc3ccccc3)cc(Br)c3c2n(c1=O)[C@@H](C)CO3
InChIInChI=1S/C22H19BrN2O6/c1-12-10-30-19-16(23)9-17(24-22(28)31-11-13-6-4-3-5-7-13)14-8-15(21(27)29-2)20(26)25(12)18(14)19/h3-9,12H,10-11H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyJIYXAMMEVQOTAZ-LBPRGKRZSA-N
XLogP4.25
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate with MolForge

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Related Compounds

benzyl N-(2-bromophenyl)carbamate
CID 4935706
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
benzyl N-(7-methoxy-4-oxo-1H-quinolin-6-yl)carbamate
CID 58931364
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-[2-(2-aminophenyl)phenyl]carbamate
CID 68787776
methyl 2-[(3S)-4-oxopent-1-en-3-yl]-3-(phenylmethoxycarbonylamino)benzoate
CID 69176470
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
[6-methoxy-8-methyl-2-oxo-3-(phenylmethoxycarbonylamino)chromen-7-yl] acetate
CID 53261523

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
The IUPAC name of methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate (CID 140940811) is methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate.
What is the SMILES notation for methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
The canonical SMILES for methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate is COC(=O)c1cc2c(NC(=O)OCc3ccccc3)cc(Br)c3c2n(c1=O)[C@@H](C)CO3.
What is the InChIKey of methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
The InChIKey is JIYXAMMEVQOTAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c1-12-10-30-19-16(23)9-17(24-22(28)31-11-13-6-4-3-5-7-13)14-8-15(21(27)29-2)20(26)25(12)18(14)19/h3-9,12H,10-11H2,1-2H3,(H,24,28)/t12-/m0/s1.
What are the key properties of methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate has a molecular weight of 487.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-bromo-2-methyl-12-oxo-8-(phenylmethoxycarbonylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate is sourced from PubChem (CID 140940811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).