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

C20H26N2O3 — CID 71474887

IUPAC(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C20H26N2O3/c1-14(12-24-13-15-7-5-4-6-8-15)21-22-18(23)25-17-11-16-9-10-20(17,22)19(16,2)3/h4-8,16-17H,9-13H2,1-3H3/b21-14+/t16-,17-,20-/m1/s1
InChIKeyCTVOIVUOKSJOQF-MKSKVAOPSA-N
MW342.44 g/mol
LogP3.98
Rot. Bonds5

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

(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 71474887) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-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-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID71474887
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C20H26N2O3/c1-14(12-24-13-15-7-5-4-6-8-15)21-22-18(23)25-17-11-16-9-10-20(17,22)19(16,2)3/h4-8,16-17H,9-13H2,1-3H3/b21-14+/t16-,17-,20-/m1/s1
InChIKeyCTVOIVUOKSJOQF-MKSKVAOPSA-N
XLogP3.98
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.98
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-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one with MolForge

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Related Compounds

(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 53362631
C22H29BrN2O2
CID 101801245
C23H29BrN2O2
CID 101801247
10,10-dimethyl-2-[(Z)-[(3R)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 135000372
10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 135000373
10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 135078827
10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 135079036
(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 139183385
(1S,5R,7R)-2-[(Z)-[(1S,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 139183386
2-[(E)-[(1R,2R)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 177431584
2-[(E)-[(1R,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 177440184
2-[(E)-[(1S,2S)-1-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 177479525

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-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-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 71474887) is (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-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-phenylmethoxypropan-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-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C/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-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is CTVOIVUOKSJOQF-MKSKVAOPSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14(12-24-13-15-7-5-4-6-8-15)21-22-18(23)25-17-11-16-9-10-20(17,22)19(16,2)3/h4-8,16-17H,9-13H2,1-3H3/b21-14+/t16-,17-,20-/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-10,10-dimethyl-2-[(E)-1-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 342.44 g/mol, XLogP of 3.98, 5 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-phenylmethoxypropan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 71474887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).