methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H25N3O3 — CID 70694061

IUPACmethyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccccc1)C2
InChIInChI=1S/C18H25N3O3/c1-24-18(23)21-15-7-8-16(21)12-14(11-15)19-9-10-20-17(22)13-5-3-2-4-6-13/h2-6,14-16,19H,7-12H2,1H3,(H,20,22)/t14?,15-,16+
InChIKeyOFWZRYQFLJCCNG-MQVJKMGUSA-N
MW331.42 g/mol
LogP1.77
Rot. Bonds5

About methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70694061) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70694061
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccccc1)C2
InChIInChI=1S/C18H25N3O3/c1-24-18(23)21-15-7-8-16(21)12-14(11-15)19-9-10-20-17(22)13-5-3-2-4-6-13/h2-6,14-16,19H,7-12H2,1H3,(H,20,22)/t14?,15-,16+
InChIKeyOFWZRYQFLJCCNG-MQVJKMGUSA-N
XLogP1.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70692025
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 126477922
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010817
N-[2-(cyclopropylamino)ethyl]-4-methylbenzamide
CID 62662954
1-acetyl-N-(2-benzamidoethyl)piperidine-4-carboxamide
CID 42878771
3-benzamido-N-(2-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218255
ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87343806
N-[2-[(3,5-dimethylcyclohexyl)amino]ethyl]-4-methylbenzamide
CID 64751228
N-[2-[(3-aminocyclobutyl)amino]ethyl]-4-methylbenzamide
CID 80560795
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
methyl N-[1-(2-benzamidoacetyl)piperidin-4-yl]carbamate
CID 110821590

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70694061) is methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccccc1)C2.
What is the InChIKey of methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OFWZRYQFLJCCNG-MQVJKMGUSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-18(23)21-15-7-8-16(21)12-14(11-15)19-9-10-20-17(22)13-5-3-2-4-6-13/h2-6,14-16,19H,7-12H2,1H3,(H,20,22)/t14?,15-,16+.
What are the key properties of methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70694061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).