2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C20H26BrNO5 — CID 134270084

IUPAC2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC1CCc2cc(Br)ccc2C1O
InChIInChI=1S/C20H26BrNO5/c1-20(2,3)27-19(25)22-10-4-5-15(22)18(24)26-16-9-6-12-11-13(21)7-8-14(12)17(16)23/h7-8,11,15-17,23H,4-6,9-10H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyBHBMPDOBYFAKJT-GTPINHCMSA-N
MW440.33 g/mol
LogP3.74
Rot. Bonds2

About 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 134270084) has the molecular formula C20H26BrNO5 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID134270084
Molecular FormulaC20H26BrNO5
Molecular Weight440.33 g/mol
Exact Mass439.10
IUPAC Name2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC1CCc2cc(Br)ccc2C1O
InChIInChI=1S/C20H26BrNO5/c1-20(2,3)27-19(25)22-10-4-5-15(22)18(24)26-16-9-6-12-11-13(21)7-8-14(12)17(16)23/h7-8,11,15-17,23H,4-6,9-10H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyBHBMPDOBYFAKJT-GTPINHCMSA-N
XLogP3.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl 2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66620592

Frequently Asked Questions

What is the IUPAC name of 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 134270084) is 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC1CCc2cc(Br)ccc2C1O.
What is the InChIKey of 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BHBMPDOBYFAKJT-GTPINHCMSA-N. The full InChI is InChI=1S/C20H26BrNO5/c1-20(2,3)27-19(25)22-10-4-5-15(22)18(24)26-16-9-6-12-11-13(21)7-8-14(12)17(16)23/h7-8,11,15-17,23H,4-6,9-10H2,1-3H3/t15-,16?,17?/m0/s1.
What are the key properties of 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 440.33 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134270084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).