tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H37N5O3 — CID 110040341

IUPACtert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N5O3/c1-14(2)12-22-19(23-13-18(27)25(6)7)24-15-10-16-8-9-17(11-15)26(16)20(28)29-21(3,4)5/h15-17H,1,8-13H2,2-7H3,(H2,22,23,24)
InChIKeyKPFZGQBNUOAXIW-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 110040341) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID110040341
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC Nametert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N5O3/c1-14(2)12-22-19(23-13-18(27)25(6)7)24-15-10-16-8-9-17(11-15)26(16)20(28)29-21(3,4)5/h15-17H,1,8-13H2,2-7H3,(H2,22,23,24)
InChIKeyKPFZGQBNUOAXIW-UHFFFAOYSA-N
XLogP2.12
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110040340
tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040345
tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110040334
tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040331
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039397
2-[[(cyclopent-3-en-1-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047202
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040375
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
CID 111365799
tert-butyl N-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040476
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040739
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 110040341) is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KPFZGQBNUOAXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-14(2)12-22-19(23-13-18(27)25(6)7)24-15-10-16-8-9-17(11-15)26(16)20(28)29-21(3,4)5/h15-17H,1,8-13H2,2-7H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 407.56 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 110040341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).