[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate

C19H25ClN2O3 — CID 3467731

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)C1
InChIInChI=1S/C19H25ClN2O3/c1-18(2)7-13-8-19(3,10-18)11-22(13)16(23)9-25-17(24)12-4-5-14(20)15(21)6-12/h4-6,13H,7-11,21H2,1-3H3
InChIKeyQGYKVZQSMOLYSL-UHFFFAOYSA-N
MW364.87 g/mol
LogP3.51
Rot. Bonds3

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 3467731) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
PubChem CID3467731
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)C1
InChIInChI=1S/C19H25ClN2O3/c1-18(2)7-13-8-19(3,10-18)11-22(13)16(23)9-25-17(24)12-4-5-14(20)15(21)6-12/h4-6,13H,7-11,21H2,1-3H3
InChIKeyQGYKVZQSMOLYSL-UHFFFAOYSA-N
XLogP3.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.51
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-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
Clormecaine
CID 56732
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2489658
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2999002
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 3472299
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3562938
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4141016
[2-[2-[[2-(3-Amino-4-chlorobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16281985
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate
CID 2352039
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2371624

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate (CID 3467731) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is QGYKVZQSMOLYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-18(2)7-13-8-19(3,10-18)11-22(13)16(23)9-25-17(24)12-4-5-14(20)15(21)6-12/h4-6,13H,7-11,21H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 364.87 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 3467731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).