methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate

C18H22N2O4 — CID 118785133

IUPACmethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C18H22N2O4/c1-23-16-6-5-13(17(21)24-2)9-15(16)20-18(22)19-10-14-8-11-3-4-12(14)7-11/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H2,19,20,22)/t11-,12+,14+/m1/s1
InChIKeyIDRIEWAXVQLENP-DYEKYZERSA-N
MW330.38 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate

methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate (PubChem CID 118785133) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
PubChem CID118785133
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C18H22N2O4/c1-23-16-6-5-13(17(21)24-2)9-15(16)20-18(22)19-10-14-8-11-3-4-12(14)7-11/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H2,19,20,22)/t11-,12+,14+/m1/s1
InChIKeyIDRIEWAXVQLENP-DYEKYZERSA-N
XLogP2.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate with MolForge

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea
CID 118767553
3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 98259941
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
methyl 4-methoxy-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylcarbamoylamino]benzoate
CID 118785711
dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 98226678
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate (CID 118785133) is methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1.
What is the InChIKey of methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate?
The InChIKey is IDRIEWAXVQLENP-DYEKYZERSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-23-16-6-5-13(17(21)24-2)9-15(16)20-18(22)19-10-14-8-11-3-4-12(14)7-11/h3-6,9,11-12,14H,7-8,10H2,1-2H3,(H2,19,20,22)/t11-,12+,14+/m1/s1.
What are the key properties of methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate?
methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate has a molecular weight of 330.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 118785133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).