[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21NO4 — CID 4536713

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C18H21NO4/c1-22-15-6-3-12(4-7-15)10-19-17(20)11-23-18(21)16-9-13-2-5-14(16)8-13/h2-7,13-14,16H,8-11H2,1H3,(H,19,20)
InChIKeyKTTVWAHNHWBAHY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.07
Rot. Bonds6

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4536713) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4536713
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C18H21NO4/c1-22-15-6-3-12(4-7-15)10-19-17(20)11-23-18(21)16-9-13-2-5-14(16)8-13/h2-7,13-14,16H,8-11H2,1H3,(H,19,20)
InChIKeyKTTVWAHNHWBAHY-UHFFFAOYSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776
methyl 4-[[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8020683
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
cis-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2080889
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876
N-[(4-aminophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 116649982
trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
N-[[4-(aminomethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 81089916
trans-[2-(benzylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2093394
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67291620

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4536713) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KTTVWAHNHWBAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-15-6-3-12(4-7-15)10-19-17(20)11-23-18(21)16-9-13-2-5-14(16)8-13/h2-7,13-14,16H,8-11H2,1H3,(H,19,20).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4536713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).