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

C21H27NO6 — CID 101124660

IUPACdimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1CN2[C@H](c3ccccc3)[C@H](C(C)C)OC(=O)[C@@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C21H27NO6/c1-12(2)17-16(13-9-7-6-8-10-13)22-11-14(18(23)26-4)15(19(24)27-5)21(22,3)20(25)28-17/h6-10,12,14-17H,11H2,1-5H3/t14-,15+,16+,17-,21+/m0/s1
InChIKeyIRCXTWHIWXDJDB-PLCHWVDCSA-N
MW389.45 g/mol
LogP1.96
Rot. Bonds4

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

dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (PubChem CID 101124660) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID101124660
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namedimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1CN2[C@H](c3ccccc3)[C@H](C(C)C)OC(=O)[C@@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C21H27NO6/c1-12(2)17-16(13-9-7-6-8-10-13)22-11-14(18(23)26-4)15(19(24)27-5)21(22,3)20(25)28-17/h6-10,12,14-17H,11H2,1-5H3/t14-,15+,16+,17-,21+/m0/s1
InChIKeyIRCXTWHIWXDJDB-PLCHWVDCSA-N
XLogP1.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate with MolForge

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Related Compounds

dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
methyl (3S,4R,5S)-5-hydroxy-5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
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dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
CID 56850487
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The IUPAC name of dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (CID 101124660) is dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is COC(=O)[C@H]1CN2[C@H](c3ccccc3)[C@H](C(C)C)OC(=O)[C@@]2(C)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The InChIKey is IRCXTWHIWXDJDB-PLCHWVDCSA-N. The full InChI is InChI=1S/C21H27NO6/c1-12(2)17-16(13-9-7-6-8-10-13)22-11-14(18(23)26-4)15(19(24)27-5)21(22,3)20(25)28-17/h6-10,12,14-17H,11H2,1-5H3/t14-,15+,16+,17-,21+/m0/s1.
What are the key properties of dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R,7R,8S,8aR)-8a-methyl-1-oxo-4-phenyl-3-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is sourced from PubChem (CID 101124660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).