ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate

C21H29N3O5 — CID 10787355

IUPACethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCOC(=O)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(NC(C)=O)cc1OC)C2
InChIInChI=1S/C21H29N3O5/c1-4-29-20(26)12-24-16-6-7-17(24)10-15(9-16)23-21(27)18-8-5-14(22-13(2)25)11-19(18)28-3/h5,8,11,15-17H,4,6-7,9-10,12H2,1-3H3,(H,22,25)(H,23,27)/t15?,16-,17+
InChIKeyMILQXPWWKOAZCU-ALOPSCKCSA-N
MW403.48 g/mol
LogP1.94
Rot. Bonds7

About ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate

ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate (PubChem CID 10787355) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate
PubChem CID10787355
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCOC(=O)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(NC(C)=O)cc1OC)C2
InChIInChI=1S/C21H29N3O5/c1-4-29-20(26)12-24-16-6-7-17(24)10-15(9-16)23-21(27)18-8-5-14(22-13(2)25)11-19(18)28-3/h5,8,11,15-17H,4,6-7,9-10,12H2,1-3H3,(H,22,25)(H,23,27)/t15?,16-,17+
InChIKeyMILQXPWWKOAZCU-ALOPSCKCSA-N
XLogP1.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate (CID 10787355) is ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate is CCOC(=O)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(NC(C)=O)cc1OC)C2.
What is the InChIKey of ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The InChIKey is MILQXPWWKOAZCU-ALOPSCKCSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-29-20(26)12-24-16-6-7-17(24)10-15(9-16)23-21(27)18-8-5-14(22-13(2)25)11-19(18)28-3/h5,8,11,15-17H,4,6-7,9-10,12H2,1-3H3,(H,22,25)(H,23,27)/t15?,16-,17+.
What are the key properties of ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate is sourced from PubChem (CID 10787355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).