2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate

C16H21NO3 — CID 104784089

IUPAC2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C16H21NO3/c1-19-15-8-13(17)4-5-14(15)16(18)20-9-12-7-10-2-3-11(12)6-10/h4-5,8,10-12H,2-3,6-7,9,17H2,1H3
InChIKeyIESCTIRMDUTDPK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.87
Rot. Bonds4

About 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate

2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate (PubChem CID 104784089) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate
PubChem CID104784089
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C16H21NO3/c1-19-15-8-13(17)4-5-14(15)16(18)20-9-12-7-10-2-3-11(12)6-10/h4-5,8,10-12H,2-3,6-7,9,17H2,1H3
InChIKeyIESCTIRMDUTDPK-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297866
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate
CID 107199072
2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
CID 79561467
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid
CID 114245708
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzamide
CID 104782928
2-bicyclo[2.2.1]heptanylmethyl 2-[(E)-4-(ethylamino)-2-methylpent-2-enoyl]oxybenzoate
CID 163631470
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-N-methylbenzamide
CID 63688831
2-(2-bicyclo[2.2.1]heptanylmethoxy)-4-fluorobenzoic acid
CID 107014523
N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 60971610
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate
CID 98786067

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate (CID 104784089) is 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate is COc1cc(N)ccc1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate?
The InChIKey is IESCTIRMDUTDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-15-8-13(17)4-5-14(15)16(18)20-9-12-7-10-2-3-11(12)6-10/h4-5,8,10-12H,2-3,6-7,9,17H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate?
2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate has a molecular weight of 275.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate is sourced from PubChem (CID 104784089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).