(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid

C21H27NO6 — CID 70671313

IUPAC(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1OC[C@]2(C(=O)O)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H27NO6/c1-19(2,3)17-22-16(23)14-10-15(26-11-13-8-6-5-7-9-13)28-20(14,4)21(22,12-27-17)18(24)25/h5-9,14-15,17H,10-12H2,1-4H3,(H,24,25)/t14-,15?,17-,20-,21+/m0/s1
InChIKeyPLGDLXDLXYTFMB-SOYOUEONSA-N
MW389.45 g/mol
LogP2.39
Rot. Bonds4

About (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid

(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid (PubChem CID 70671313) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
PubChem CID70671313
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1OC[C@]2(C(=O)O)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H27NO6/c1-19(2,3)17-22-16(23)14-10-15(26-11-13-8-6-5-7-9-13)28-20(14,4)21(22,12-27-17)18(24)25/h5-9,14-15,17H,10-12H2,1-4H3,(H,24,25)/t14-,15?,17-,20-,21+/m0/s1
InChIKeyPLGDLXDLXYTFMB-SOYOUEONSA-N
XLogP2.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid (CID 70671313) is (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The canonical SMILES for (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid is CC(C)(C)[C@@H]1OC[C@]2(C(=O)O)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
The InChIKey is PLGDLXDLXYTFMB-SOYOUEONSA-N. The full InChI is InChI=1S/C21H27NO6/c1-19(2,3)17-22-16(23)14-10-15(26-11-13-8-6-5-7-9-13)28-20(14,4)21(22,12-27-17)18(24)25/h5-9,14-15,17H,10-12H2,1-4H3,(H,24,25)/t14-,15?,17-,20-,21+/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid?
(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid is sourced from PubChem (CID 70671313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).