(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C21H28N2O3 — CID 71474888

IUPAC(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C21H28N2O3/c1-4-17(14-25-13-15-8-6-5-7-9-15)22-23-19(24)26-18-12-16-10-11-21(18,23)20(16,2)3/h5-9,16,18H,4,10-14H2,1-3H3/b22-17+/t16-,18-,21-/m1/s1
InChIKeyIIBWLNKYEOBXQU-LJCKYZTCSA-N
MW356.47 g/mol
LogP4.37
Rot. Bonds6

About (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 71474888) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID71474888
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C21H28N2O3/c1-4-17(14-25-13-15-8-6-5-7-9-15)22-23-19(24)26-18-12-16-10-11-21(18,23)20(16,2)3/h5-9,16,18H,4,10-14H2,1-3H3/b22-17+/t16-,18-,21-/m1/s1
InChIKeyIIBWLNKYEOBXQU-LJCKYZTCSA-N
XLogP4.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 71474888) is (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is CC/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is IIBWLNKYEOBXQU-LJCKYZTCSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-17(14-25-13-15-8-6-5-7-9-15)22-23-19(24)26-18-12-16-10-11-21(18,23)20(16,2)3/h5-9,16,18H,4,10-14H2,1-3H3/b22-17+/t16-,18-,21-/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 356.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxybutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 71474888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).