ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate

C22H29NO5 — CID 53375279

IUPACethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate
SMILESCCOC(=O)C[C@]1(O)[C@@]2(C)CC[C@H]3COC(=O)[C@]31CN(Cc1ccccc1)C2
InChIInChI=1S/C22H29NO5/c1-3-27-18(24)11-22(26)20(2)10-9-17-13-28-19(25)21(17,22)15-23(14-20)12-16-7-5-4-6-8-16/h4-8,17,26H,3,9-15H2,1-2H3/t17-,20-,21-,22-/m0/s1
InChIKeyBDGDQBYNVVDLCA-MQGJPIDWSA-N
MW387.48 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate

ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate (PubChem CID 53375279) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate
PubChem CID53375279
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate
SMILESCCOC(=O)C[C@]1(O)[C@@]2(C)CC[C@H]3COC(=O)[C@]31CN(Cc1ccccc1)C2
InChIInChI=1S/C22H29NO5/c1-3-27-18(24)11-22(26)20(2)10-9-17-13-28-19(25)21(17,22)15-23(14-20)12-16-7-5-4-6-8-16/h4-8,17,26H,3,9-15H2,1-2H3/t17-,20-,21-,22-/m0/s1
InChIKeyBDGDQBYNVVDLCA-MQGJPIDWSA-N
XLogP2.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate (CID 53375279) is ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate is CCOC(=O)C[C@]1(O)[C@@]2(C)CC[C@H]3COC(=O)[C@]31CN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate?
The InChIKey is BDGDQBYNVVDLCA-MQGJPIDWSA-N. The full InChI is InChI=1S/C22H29NO5/c1-3-27-18(24)11-22(26)20(2)10-9-17-13-28-19(25)21(17,22)15-23(14-20)12-16-7-5-4-6-8-16/h4-8,17,26H,3,9-15H2,1-2H3/t17-,20-,21-,22-/m0/s1.
What are the key properties of ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate?
ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R,8S,12S)-10-benzyl-12-hydroxy-8-methyl-2-oxo-3-oxa-10-azatricyclo[6.3.1.01,5]dodecan-12-yl]acetate is sourced from PubChem (CID 53375279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).