oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one

C16H19NO5 — CID 158385385

IUPACoxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H]2C[C@H]1C(=O)O2.O=CC(=O)O
InChIInChI=1S/C14H17NO2.C2H2O3/c1-10(11-5-3-2-4-6-11)15-8-7-12-9-13(15)14(16)17-12;3-1-2(4)5/h2-6,10,12-13H,7-9H2,1H3;1H,(H,4,5)/t10-,12-,13+;/m1./s1
InChIKeyGWHOBJZERCYCMH-OLNVGVAHSA-N
MW305.33 g/mol
LogP1.41
Rot. Bonds3

About oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one

oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one (PubChem CID 158385385) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Nameoxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
PubChem CID158385385
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameoxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H]2C[C@H]1C(=O)O2.O=CC(=O)O
InChIInChI=1S/C14H17NO2.C2H2O3/c1-10(11-5-3-2-4-6-11)15-8-7-12-9-13(15)14(16)17-12;3-1-2(4)5/h2-6,10,12-13H,7-9H2,1H3;1H,(H,4,5)/t10-,12-,13+;/m1./s1
InChIKeyGWHOBJZERCYCMH-OLNVGVAHSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
diphenyl-[(2S)-1-[(1R)-1-phenylethyl]azetidin-2-yl]methanol
CID 124604999
(3aS,6aS)-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 122513477
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
2-methyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 141078428
(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
CID 122513464
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
1-[1-(1-phenylethyl)piperidin-2-yl]propan-2-ol
CID 114338177
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
(2S,5S)-2,5-dimethyl-1-(1-phenylethyl)piperidine
CID 59989968

Frequently Asked Questions

What is the IUPAC name of oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one (CID 158385385) is oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one is C[C@H](c1ccccc1)N1CC[C@@H]2C[C@H]1C(=O)O2.O=CC(=O)O.
What is the InChIKey of oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The InChIKey is GWHOBJZERCYCMH-OLNVGVAHSA-N. The full InChI is InChI=1S/C14H17NO2.C2H2O3/c1-10(11-5-3-2-4-6-11)15-8-7-12-9-13(15)14(16)17-12;3-1-2(4)5/h2-6,10,12-13H,7-9H2,1H3;1H,(H,4,5)/t10-,12-,13+;/m1./s1.
What are the key properties of oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one has a molecular weight of 305.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydic acid;(1S,5R)-2-[(1R)-1-phenylethyl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158385385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).