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

C23H32N2O5 — CID 58249752

IUPAC(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
SMILESCN(C)C(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C23H32N2O5/c1-21(2,3)20-25-18(26)16-12-17(28-13-15-10-8-7-9-11-15)30-22(16,4)23(25,14-29-20)19(27)24(5)6/h7-11,16-17,20H,12-14H2,1-6H3/t16-,17?,20-,22-,23+/m0/s1
InChIKeyNSLPYZMEKNJPEU-IJSZIPOSSA-N
MW416.52 g/mol
LogP2.40
Rot. Bonds4

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

(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide (PubChem CID 58249752) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
PubChem CID58249752
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
SMILESCN(C)C(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C23H32N2O5/c1-21(2,3)20-25-18(26)16-12-17(28-13-15-10-8-7-9-11-15)30-22(16,4)23(25,14-29-20)19(27)24(5)6/h7-11,16-17,20H,12-14H2,1-6H3/t16-,17?,20-,22-,23+/m0/s1
InChIKeyNSLPYZMEKNJPEU-IJSZIPOSSA-N
XLogP2.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide?
The IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide (CID 58249752) is (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide.
What is the SMILES notation for (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide?
The canonical SMILES for (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide is CN(C)C(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide?
The InChIKey is NSLPYZMEKNJPEU-IJSZIPOSSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-21(2,3)20-25-18(26)16-12-17(28-13-15-10-8-7-9-11-15)30-22(16,4)23(25,14-29-20)19(27)24(5)6/h7-11,16-17,20H,12-14H2,1-6H3/t16-,17?,20-,22-,23+/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide?
(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide is sourced from PubChem (CID 58249752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).