[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C19H25NO4 — CID 11929122

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCCOc1ccccc1
InChIInChI=1S/C19H25NO4/c21-18(20-8-9-23-17-4-2-1-3-5-17)13-24-19(22)12-16-11-14-6-7-15(16)10-14/h1-5,14-16H,6-13H2,(H,20,21)/t14-,15+,16+/m0/s1
InChIKeyLUYLSWPQAQPOLX-ARFHVFGLSA-N
MW331.41 g/mol
LogP2.55
Rot. Bonds8

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11929122) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11929122
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCCOc1ccccc1
InChIInChI=1S/C19H25NO4/c21-18(20-8-9-23-17-4-2-1-3-5-17)13-24-19(22)12-16-11-14-6-7-15(16)10-14/h1-5,14-16H,6-13H2,(H,20,21)/t14-,15+,16+/m0/s1
InChIKeyLUYLSWPQAQPOLX-ARFHVFGLSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175121
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
CID 79558066
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 11915736
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 11934978
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909285
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937963
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98286894
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937949
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11929122) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is LUYLSWPQAQPOLX-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H25NO4/c21-18(20-8-9-23-17-4-2-1-3-5-17)13-24-19(22)12-16-11-14-6-7-15(16)10-14/h1-5,14-16H,6-13H2,(H,20,21)/t14-,15+,16+/m0/s1.
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 331.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11929122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).