2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

C30H32BrNO7 — CID 150551624

IUPAC2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(=O)C4Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H32BrNO7/c1-16-5-9-23(32(16)29(36)39-30(2,3)4)28(35)38-15-25(34)18-6-8-20-19(11-18)14-37-26-13-21-17(12-22(20)26)7-10-24(33)27(21)31/h6,8,11-13,16,23,27H,5,7,9-10,14-15H2,1-4H3/t16-,23-,27?/m0/s1
InChIKeyIHZPGYJJVHJBRZ-QCCRFBSBSA-N
MW598.49 g/mol
LogP5.71
Rot. Bonds4

About 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 150551624) has the molecular formula C30H32BrNO7 and a molecular weight of 598.49 g/mol. Its IUPAC name is 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID150551624
Molecular FormulaC30H32BrNO7
Molecular Weight598.49 g/mol
Exact Mass597.14
IUPAC Name2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(=O)C4Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H32BrNO7/c1-16-5-9-23(32(16)29(36)39-30(2,3)4)28(35)38-15-25(34)18-6-8-20-19(11-18)14-37-26-13-21-17(12-22(20)26)7-10-24(33)27(21)31/h6,8,11-13,16,23,27H,5,7,9-10,14-15H2,1-4H3/t16-,23-,27?/m0/s1
InChIKeyIHZPGYJJVHJBRZ-QCCRFBSBSA-N
XLogP5.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 158193036
1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 166510282
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085
[2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
CID 118569542
1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 67991444
[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] acetate
CID 118600134
[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 123197518
acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
CID 159848856
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 142790666
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (CID 150551624) is 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is C[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(=O)C4Br)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is IHZPGYJJVHJBRZ-QCCRFBSBSA-N. The full InChI is InChI=1S/C30H32BrNO7/c1-16-5-9-23(32(16)29(36)39-30(2,3)4)28(35)38-15-25(34)18-6-8-20-19(11-18)14-37-26-13-21-17(12-22(20)26)7-10-24(33)27(21)31/h6,8,11-13,16,23,27H,5,7,9-10,14-15H2,1-4H3/t16-,23-,27?/m0/s1.
What are the key properties of 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 598.49 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(8-bromo-9-oxo-5,8,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 150551624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).