(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate

C22H25ClN2O3 — CID 14403219

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H25ClN2O3/c1-27-21-12-20(24)19(23)11-18(21)22(26)28-17-9-15-7-8-16(10-17)25(15)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13,24H2,1H3
InChIKeyDPJPBVTYKIYMDF-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.28
Rot. Bonds5

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 14403219) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
PubChem CID14403219
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H25ClN2O3/c1-27-21-12-20(24)19(23)11-18(21)22(26)28-17-9-15-7-8-16(10-17)25(15)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13,24H2,1H3
InChIKeyDPJPBVTYKIYMDF-UHFFFAOYSA-N
XLogP4.28
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
CID 64746500
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758
(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119897004
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide
CID 21121278
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 10757374
(4-amino-5-chloro-2-methoxyphenyl)-(1-benzylpiperidin-4-yl)carbamic acid
CID 23341826
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate (CID 14403219) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is DPJPBVTYKIYMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-27-21-12-20(24)19(23)11-18(21)22(26)28-17-9-15-7-8-16(10-17)25(15)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13,24H2,1H3.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 400.91 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 14403219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).