(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C14H17NO3 — CID 10776876

IUPAC(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@@H]2O[C@@H](CCOCc3ccccc3)CN12
InChIInChI=1S/C14H17NO3/c16-13-8-14-15(13)9-12(18-14)6-7-17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-,14-/m0/s1
InChIKeyZPINNPHUAUEKTL-JSGCOSHPSA-N
MW247.29 g/mol
LogP1.55
Rot. Bonds5

About (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 10776876) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID10776876
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@@H]2O[C@@H](CCOCc3ccccc3)CN12
InChIInChI=1S/C14H17NO3/c16-13-8-14-15(13)9-12(18-14)6-7-17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-,14-/m0/s1
InChIKeyZPINNPHUAUEKTL-JSGCOSHPSA-N
XLogP1.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 67717218
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
CID 11335263
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 10776876) is (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is O=C1C[C@@H]2O[C@@H](CCOCc3ccccc3)CN12.
What is the InChIKey of (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ZPINNPHUAUEKTL-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13-8-14-15(13)9-12(18-14)6-7-17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-,14-/m0/s1.
What are the key properties of (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 247.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 10776876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).