tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H32N2O5 — CID 163223232

IUPACtert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(CN2C[C@@H]3C[C@H](OC)[C@H](C2)N3C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(24)23-15-9-19(27-6)17(23)13-22(12-15)11-14-7-8-16(25-4)10-18(14)26-5/h7-8,10,15,17,19H,9,11-13H2,1-6H3/t15-,17-,19-/m0/s1
InChIKeySHYLQRRGTHMSTI-IEZWGBDMSA-N
MW392.50 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223232) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID163223232
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(CN2C[C@@H]3C[C@H](OC)[C@H](C2)N3C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(24)23-15-9-19(27-6)17(23)13-22(12-15)11-14-7-8-16(25-4)10-18(14)26-5/h7-8,10,15,17,19H,9,11-13H2,1-6H3/t15-,17-,19-/m0/s1
InChIKeySHYLQRRGTHMSTI-IEZWGBDMSA-N
XLogP2.91
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154663232
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 11296564
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223232) is tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN2C[C@@H]3C[C@H](OC)[C@H](C2)N3C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SHYLQRRGTHMSTI-IEZWGBDMSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(24)23-15-9-19(27-6)17(23)13-22(12-15)11-14-7-8-16(25-4)10-18(14)26-5/h7-8,10,15,17,19H,9,11-13H2,1-6H3/t15-,17-,19-/m0/s1.
What are the key properties of tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).