dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate

C17H23NO5 — CID 15532193

IUPACdimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate
SMILESCCN1CCO[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C17H23NO5/c1-4-18-10-11-23-15(12-8-6-5-7-9-12)13(16(19)21-2)14(18)17(20)22-3/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyIHHSBNKEVFJUFT-ILXRZTDVSA-N
MW321.37 g/mol
LogP1.41
Rot. Bonds4

About dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate

dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate (PubChem CID 15532193) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate
PubChem CID15532193
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namedimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate
SMILESCCN1CCO[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C17H23NO5/c1-4-18-10-11-23-15(12-8-6-5-7-9-12)13(16(19)21-2)14(18)17(20)22-3/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyIHHSBNKEVFJUFT-ILXRZTDVSA-N
XLogP1.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Phenyl-3-(1-piperidyl)tetrahydrofuran-2-one
CID 409236
Dimethyl 4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate
CID 5350186
5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
CID 68577320
5-O-benzyl 7-O-ethyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
CID 68578479
5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,4S,6S,7S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate
CID 68579018
ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
CID 11234771
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methyl (2R,4S,5R)-2-(2-methoxy-2-oxoethyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine-2-carboxylate
CID 12192958
methyl (2R,4S,5S)-2-(2-methoxy-2-oxoethyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine-2-carboxylate
CID 12192959
methyl (4S,5R)-2-(2-methoxy-2-oxoethyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine-2-carboxylate
CID 12620020
2-Phenyl-4-ethyl-3-methoxycarbonylmorpholine
CID 85795682
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Frequently Asked Questions

What is the IUPAC name of dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate?
The IUPAC name of dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate (CID 15532193) is dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate?
The canonical SMILES for dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate is CCN1CCO[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate?
The InChIKey is IHHSBNKEVFJUFT-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-18-10-11-23-15(12-8-6-5-7-9-12)13(16(19)21-2)14(18)17(20)22-3/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate?
dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate is sourced from PubChem (CID 15532193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).