methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate

C27H34N2O4 — CID 67183117

IUPACmethyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-33-27(32)13-12-26(31)28(19-20-6-3-2-4-7-20)14-15-29-23-10-11-24(29)17-22(16-23)21-8-5-9-25(30)18-21/h2-9,18,22-24,30H,10-17,19H2,1H3/t22?,23-,24+
InChIKeyWHGWOZSCVJJBTG-CWAQXLGLSA-N
MW450.58 g/mol
LogP4.08
Rot. Bonds9

About methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate

methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate (PubChem CID 67183117) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate
PubChem CID67183117
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Namemethyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-33-27(32)13-12-26(31)28(19-20-6-3-2-4-7-20)14-15-29-23-10-11-24(29)17-22(16-23)21-8-5-9-25(30)18-21/h2-9,18,22-24,30H,10-17,19H2,1H3/t22?,23-,24+
InChIKeyWHGWOZSCVJJBTG-CWAQXLGLSA-N
XLogP4.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate (CID 67183117) is methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1.
What is the InChIKey of methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate?
The InChIKey is WHGWOZSCVJJBTG-CWAQXLGLSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-33-27(32)13-12-26(31)28(19-20-6-3-2-4-7-20)14-15-29-23-10-11-24(29)17-22(16-23)21-8-5-9-25(30)18-21/h2-9,18,22-24,30H,10-17,19H2,1H3/t22?,23-,24+.
What are the key properties of methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate?
methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate has a molecular weight of 450.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 67183117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).