(1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

C21H29NO4 — CID 70671268

IUPAC(1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H29NO4/c1-19(2,3)18-22-17(23)15-11-16(24-12-14-9-7-6-8-10-14)26-21(15,5)20(22,4)13-25-18/h6-10,15-16,18H,11-13H2,1-5H3/t15-,16?,18-,20-,21-/m0/s1
InChIKeyLMOUKPRBLJKREF-GDEPEFMTSA-N
MW359.47 g/mol
LogP3.33
Rot. Bonds3

About (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

(1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 70671268) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID70671268
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H29NO4/c1-19(2,3)18-22-17(23)15-11-16(24-12-14-9-7-6-8-10-14)26-21(15,5)20(22,4)13-25-18/h6-10,15-16,18H,11-13H2,1-5H3/t15-,16?,18-,20-,21-/m0/s1
InChIKeyLMOUKPRBLJKREF-GDEPEFMTSA-N
XLogP3.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 70671268) is (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CC(C)(C)[C@@H]1OC[C@]2(C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is LMOUKPRBLJKREF-GDEPEFMTSA-N. The full InChI is InChI=1S/C21H29NO4/c1-19(2,3)18-22-17(23)15-11-16(24-12-14-9-7-6-8-10-14)26-21(15,5)20(22,4)13-25-18/h6-10,15-16,18H,11-13H2,1-5H3/t15-,16?,18-,20-,21-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 359.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-tert-butyl-1,2-dimethyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 70671268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).