(1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C16H22N2O3 — CID 46229089

IUPAC(1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C16H22N2O3/c1-2-8-17-16(19)15-13-10-18(11-14(20-13)21-15)9-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,17,19)/t13-,14-,15+/m0/s1
InChIKeyONLKNQRCYDMDRK-SOUVJXGZSA-N
MW290.36 g/mol
LogP1.14
Rot. Bonds5

About (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229089) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229089
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C16H22N2O3/c1-2-8-17-16(19)15-13-10-18(11-14(20-13)21-15)9-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,17,19)/t13-,14-,15+/m0/s1
InChIKeyONLKNQRCYDMDRK-SOUVJXGZSA-N
XLogP1.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229089) is (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is ONLKNQRCYDMDRK-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-8-17-16(19)15-13-10-18(11-14(20-13)21-15)9-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,17,19)/t13-,14-,15+/m0/s1.
What are the key properties of (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 290.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-benzyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).