diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

C23H29NO6 — CID 10916701

IUPACdiethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@]2(C)C(=O)O[C@H](C(C)C)[C@H](c3ccccc3)N2C1
InChIInChI=1S/C23H29NO6/c1-6-28-20(25)16-13-24-18(15-11-9-8-10-12-15)19(14(3)4)30-22(27)23(24,5)17(16)21(26)29-7-2/h8-12,14,18-19H,6-7,13H2,1-5H3/t18-,19+,23-/m0/s1
InChIKeyDSXMBZLLOVCGRF-YYDVJCTNSA-N
MW415.49 g/mol
LogP2.81
Rot. Bonds6

About diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (PubChem CID 10916701) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID10916701
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namediethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@]2(C)C(=O)O[C@H](C(C)C)[C@H](c3ccccc3)N2C1
InChIInChI=1S/C23H29NO6/c1-6-28-20(25)16-13-24-18(15-11-9-8-10-12-15)19(14(3)4)30-22(27)23(24,5)17(16)21(26)29-7-2/h8-12,14,18-19H,6-7,13H2,1-5H3/t18-,19+,23-/m0/s1
InChIKeyDSXMBZLLOVCGRF-YYDVJCTNSA-N
XLogP2.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The IUPAC name of diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (CID 10916701) is diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The canonical SMILES for diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@]2(C)C(=O)O[C@H](C(C)C)[C@H](c3ccccc3)N2C1.
What is the InChIKey of diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The InChIKey is DSXMBZLLOVCGRF-YYDVJCTNSA-N. The full InChI is InChI=1S/C23H29NO6/c1-6-28-20(25)16-13-24-18(15-11-9-8-10-12-15)19(14(3)4)30-22(27)23(24,5)17(16)21(26)29-7-2/h8-12,14,18-19H,6-7,13H2,1-5H3/t18-,19+,23-/m0/s1.
What are the key properties of diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S,8aS)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is sourced from PubChem (CID 10916701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).