dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

C29H31N3O5 — CID 73057854

IUPACdibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOc1ccc(CN2C[C@H]3C[C@@H](C2)N(C(=O)OCc2ccccc2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O5/c1-35-27-14-12-22(13-15-27)17-30-18-25-16-26(19-30)32(29(34)37-21-24-10-6-3-7-11-24)31(25)28(33)36-20-23-8-4-2-5-9-23/h2-15,25-26H,16-21H2,1H3/t25-,26+
InChIKeyCNQKADNTYAGAMK-WMPKNSHKSA-N
MW501.58 g/mol
LogP4.84
Rot. Bonds7

About dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 73057854) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID73057854
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Namedibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOc1ccc(CN2C[C@H]3C[C@@H](C2)N(C(=O)OCc2ccccc2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O5/c1-35-27-14-12-22(13-15-27)17-30-18-25-16-26(19-30)32(29(34)37-21-24-10-6-3-7-11-24)31(25)28(33)36-20-23-8-4-2-5-9-23/h2-15,25-26H,16-21H2,1H3/t25-,26+
InChIKeyCNQKADNTYAGAMK-WMPKNSHKSA-N
XLogP4.84
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate with MolForge

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Related Compounds

dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541813
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 73057854) is dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is COc1ccc(CN2C[C@H]3C[C@@H](C2)N(C(=O)OCc2ccccc2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is CNQKADNTYAGAMK-WMPKNSHKSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-35-27-14-12-22(13-15-27)17-30-18-25-16-26(19-30)32(29(34)37-21-24-10-6-3-7-11-24)31(25)28(33)36-20-23-8-4-2-5-9-23/h2-15,25-26H,16-21H2,1H3/t25-,26+.
What are the key properties of dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 73057854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).