(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C16H26N2O3 — CID 7333057

IUPAC(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCN1CCOCC1)C2=O
InChIInChI=1S/C16H26N2O3/c1-15(2)12-4-5-16(15,3)14(20)18(13(12)19)7-6-17-8-10-21-11-9-17/h12H,4-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyDASPDUNBFCHKJN-BLLLJJGKSA-N
MW294.40 g/mol
LogP1.13
Rot. Bonds3

About (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione

(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 7333057) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID7333057
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCN1CCOCC1)C2=O
InChIInChI=1S/C16H26N2O3/c1-15(2)12-4-5-16(15,3)14(20)18(13(12)19)7-6-17-8-10-21-11-9-17/h12H,4-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyDASPDUNBFCHKJN-BLLLJJGKSA-N
XLogP1.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 7333057) is (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione is CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCN1CCOCC1)C2=O.
What is the InChIKey of (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DASPDUNBFCHKJN-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-15(2)12-4-5-16(15,3)14(20)18(13(12)19)7-6-17-8-10-21-11-9-17/h12H,4-11H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 294.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,8,8-trimethyl-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 7333057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).