(1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione

C18H21NO3 — CID 53375278

IUPAC(1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione
SMILESC[C@]12CC[C@H]3COC(=O)[C@@]3(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C18H21NO3/c1-17-8-7-14-10-22-16(21)18(14,15(17)20)12-19(11-17)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-,17-,18+/m0/s1
InChIKeyRPTVHWNIRCPZLC-JCGIZDLHSA-N
MW299.37 g/mol
LogP2.03
Rot. Bonds2

About (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione

(1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione (PubChem CID 53375278) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione.

Molecular Properties

Compound Name(1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione
PubChem CID53375278
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione
SMILESC[C@]12CC[C@H]3COC(=O)[C@@]3(CN(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C18H21NO3/c1-17-8-7-14-10-22-16(21)18(14,15(17)20)12-19(11-17)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-,17-,18+/m0/s1
InChIKeyRPTVHWNIRCPZLC-JCGIZDLHSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione?
The IUPAC name of (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione (CID 53375278) is (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione.
What is the SMILES notation for (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione?
The canonical SMILES for (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione is C[C@]12CC[C@H]3COC(=O)[C@@]3(CN(Cc3ccccc3)C1)C2=O.
What is the InChIKey of (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione?
The InChIKey is RPTVHWNIRCPZLC-JCGIZDLHSA-N. The full InChI is InChI=1S/C18H21NO3/c1-17-8-7-14-10-22-16(21)18(14,15(17)20)12-19(11-17)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-,17-,18+/m0/s1.
What are the key properties of (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione?
(1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione has a molecular weight of 299.37 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-10-benzyl-8-methyl-3-oxa-10-azatricyclo[6.3.1.01,5]dodecane-2,12-dione is sourced from PubChem (CID 53375278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).