[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21NO3 — CID 11912613

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)NCCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(19-9-8-13-4-2-1-3-5-13)12-22-18(21)16-11-14-6-7-15(16)10-14/h1-7,14-16H,8-12H2,(H,19,20)/t14-,15+,16-/m1/s1
InChIKeyDNOGKVQDCPVTRT-OWCLPIDISA-N
MW299.37 g/mol
LogP2.10
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11912613) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11912613
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)NCCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(19-9-8-13-4-2-1-3-5-13)12-22-18(21)16-11-14-6-7-15(16)10-14/h1-7,14-16H,8-12H2,(H,19,20)/t14-,15+,16-/m1/s1
InChIKeyDNOGKVQDCPVTRT-OWCLPIDISA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597612
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
CID 99935997
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
trans-[2-(benzylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2093394
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99676056
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4023699

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11912613) is [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DNOGKVQDCPVTRT-OWCLPIDISA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(19-9-8-13-4-2-1-3-5-13)12-22-18(21)16-11-14-6-7-15(16)10-14/h1-7,14-16H,8-12H2,(H,19,20)/t14-,15+,16-/m1/s1.
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11912613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).