methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate

C22H23NO4 — CID 134971092

IUPACmethyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
SMILESCOC(=O)[C@H]1CC2C(=O)OC[C@H](c3ccccc3)N2[C@]1(C)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-22(16-11-7-4-8-12-16)17(20(24)26-2)13-18-21(25)27-14-19(23(18)22)15-9-5-3-6-10-15/h3-12,17-19H,13-14H2,1-2H3/t17-,18?,19-,22-/m1/s1
InChIKeyLQLHRQIRTGEWOK-RBMNNDNCSA-N
MW365.43 g/mol
LogP3.06
Rot. Bonds3

About methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate

methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate (PubChem CID 134971092) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
PubChem CID134971092
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
SMILESCOC(=O)[C@H]1CC2C(=O)OC[C@H](c3ccccc3)N2[C@]1(C)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-22(16-11-7-4-8-12-16)17(20(24)26-2)13-18-21(25)27-14-19(23(18)22)15-9-5-3-6-10-15/h3-12,17-19H,13-14H2,1-2H3/t17-,18?,19-,22-/m1/s1
InChIKeyLQLHRQIRTGEWOK-RBMNNDNCSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate with MolForge

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Related Compounds

(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134864071
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
methyl (1R,5S)-2-oxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxylate
CID 139254683
(3R,4R)-1-benzyl-3-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-methoxyazetidin-2-one
CID 134920468
(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 100932164
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate
CID 102279572
(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 11429228

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
The IUPAC name of methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate (CID 134971092) is methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate.
What is the SMILES notation for methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
The canonical SMILES for methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate is COC(=O)[C@H]1CC2C(=O)OC[C@H](c3ccccc3)N2[C@]1(C)c1ccccc1.
What is the InChIKey of methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
The InChIKey is LQLHRQIRTGEWOK-RBMNNDNCSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(16-11-7-4-8-12-16)17(20(24)26-2)13-18-21(25)27-14-19(23(18)22)15-9-5-3-6-10-15/h3-12,17-19H,13-14H2,1-2H3/t17-,18?,19-,22-/m1/s1.
What are the key properties of methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate is sourced from PubChem (CID 134971092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).