2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide

C22H32FN3O3 — CID 126736753

IUPAC2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide
SMILESCOc1cc(F)cc(NC(=O)CC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H32FN3O3/c1-22(2,3)25-21(28)13-26-17-5-6-18(26)8-14(7-17)9-20(27)24-16-10-15(23)11-19(12-16)29-4/h10-12,14,17-18H,5-9,13H2,1-4H3,(H,24,27)(H,25,28)/t14?,17-,18+
InChIKeyTWXWBPGTXUPRJJ-DODVFSASSA-N
MW405.51 g/mol
LogP3.32
Rot. Bonds6

About 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide

2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide (PubChem CID 126736753) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide
PubChem CID126736753
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide
SMILESCOc1cc(F)cc(NC(=O)CC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H32FN3O3/c1-22(2,3)25-21(28)13-26-17-5-6-18(26)8-14(7-17)9-20(27)24-16-10-15(23)11-19(12-16)29-4/h10-12,14,17-18H,5-9,13H2,1-4H3,(H,24,27)(H,25,28)/t14?,17-,18+
InChIKeyTWXWBPGTXUPRJJ-DODVFSASSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide?
The IUPAC name of 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide (CID 126736753) is 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide is COc1cc(F)cc(NC(=O)CC2C[C@H]3CC[C@@H](C2)N3CC(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide?
The InChIKey is TWXWBPGTXUPRJJ-DODVFSASSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-22(2,3)25-21(28)13-26-17-5-6-18(26)8-14(7-17)9-20(27)24-16-10-15(23)11-19(12-16)29-4/h10-12,14,17-18H,5-9,13H2,1-4H3,(H,24,27)(H,25,28)/t14?,17-,18+.
What are the key properties of 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide?
2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide has a molecular weight of 405.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide is sourced from PubChem (CID 126736753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).