tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate

C29H34N2O4 — CID 70034191

IUPACtert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C29H34N2O4/c1-29(2,3)35-28(33)31-15-14-21-16-20(10-12-24(21)31)18-6-8-19(9-7-18)23-17-22-11-13-25(30(22)4)26(23)27(32)34-5/h6-10,12,14-16,22-23,25-26H,11,13,17H2,1-5H3/t22-,23+,25+,26-/m0/s1
InChIKeyKGXANJRLLRPEGI-JMQONQOQSA-N
MW474.60 g/mol
LogP5.83
Rot. Bonds3

About tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate

tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate (PubChem CID 70034191) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate
PubChem CID70034191
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nametert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C29H34N2O4/c1-29(2,3)35-28(33)31-15-14-21-16-20(10-12-24(21)31)18-6-8-19(9-7-18)23-17-22-11-13-25(30(22)4)26(23)27(32)34-5/h6-10,12,14-16,22-23,25-26H,11,13,17H2,1-5H3/t22-,23+,25+,26-/m0/s1
InChIKeyKGXANJRLLRPEGI-JMQONQOQSA-N
XLogP5.83
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-methyl-3-(4-naphthalen-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10200108
methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101047525
CID 10232220
CID 10232220
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101064732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate (CID 70034191) is tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate?
The InChIKey is KGXANJRLLRPEGI-JMQONQOQSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-29(2,3)35-28(33)31-15-14-21-16-20(10-12-24(21)31)18-6-8-19(9-7-18)23-17-22-11-13-25(30(22)4)26(23)27(32)34-5/h6-10,12,14-16,22-23,25-26H,11,13,17H2,1-5H3/t22-,23+,25+,26-/m0/s1.
What are the key properties of tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate?
tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 70034191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).