dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate

C19H23NO5 — CID 102157796

IUPACdimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=NO[C@@H]2CCC[C@@H]2[C@H]1c1ccccc1)C(=O)OC
InChIInChI=1S/C19H23NO5/c1-23-18(21)14(19(22)24-2)11-15-17(12-7-4-3-5-8-12)13-9-6-10-16(13)25-20-15/h3-5,7-8,13-14,16-17H,6,9-11H2,1-2H3/t13-,16+,17+/m0/s1
InChIKeyKMDLRMQGZFIKLR-IAOVAPTHSA-N
MW345.40 g/mol
LogP2.68
Rot. Bonds5

About dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate

dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate (PubChem CID 102157796) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate
PubChem CID102157796
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namedimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=NO[C@@H]2CCC[C@@H]2[C@H]1c1ccccc1)C(=O)OC
InChIInChI=1S/C19H23NO5/c1-23-18(21)14(19(22)24-2)11-15-17(12-7-4-3-5-8-12)13-9-6-10-16(13)25-20-15/h3-5,7-8,13-14,16-17H,6,9-11H2,1-2H3/t13-,16+,17+/m0/s1
InChIKeyKMDLRMQGZFIKLR-IAOVAPTHSA-N
XLogP2.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate (CID 102157796) is dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate is COC(=O)C(CC1=NO[C@@H]2CCC[C@@H]2[C@H]1c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate?
The InChIKey is KMDLRMQGZFIKLR-IAOVAPTHSA-N. The full InChI is InChI=1S/C19H23NO5/c1-23-18(21)14(19(22)24-2)11-15-17(12-7-4-3-5-8-12)13-9-6-10-16(13)25-20-15/h3-5,7-8,13-14,16-17H,6,9-11H2,1-2H3/t13-,16+,17+/m0/s1.
What are the key properties of dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate?
dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate has a molecular weight of 345.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate is sourced from PubChem (CID 102157796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).