[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate

C19H24Cl2N2O3 — CID 3472299

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1
InChIInChI=1S/C19H24Cl2N2O3/c1-18(2)6-12-7-19(3,9-18)10-23(12)15(24)8-26-17(25)13-4-11(20)5-14(21)16(13)22/h4-5,12H,6-10,22H2,1-3H3
InChIKeyFULXVPIUTXANTP-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.16
Rot. Bonds3

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 3472299) has the molecular formula C19H24Cl2N2O3 and a molecular weight of 399.32 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID3472299
Molecular FormulaC19H24Cl2N2O3
Molecular Weight399.32 g/mol
Exact Mass398.12
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1
InChIInChI=1S/C19H24Cl2N2O3/c1-18(2)6-12-7-19(3,9-18)10-23(12)15(24)8-26-17(25)13-4-11(20)5-14(21)16(13)22/h4-5,12H,6-10,22H2,1-3H3
InChIKeyFULXVPIUTXANTP-UHFFFAOYSA-N
XLogP4.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.16
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-(Cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2098298
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-amino-3,5-dichlorobenzoate
CID 2371630
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2390725
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2399414
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2627495
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
CID 3467731
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-3,5-dichlorobenzoate
CID 2095375
[2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2106737
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2371635
[2-(2-Methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2425291
[2-(Dimethylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2436981
2-Amino-4-chlorobenzoic acid [2-oxo-2-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)ethyl] ester
CID 2999454

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] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate (CID 3472299) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is FULXVPIUTXANTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O3/c1-18(2)6-12-7-19(3,9-18)10-23(12)15(24)8-26-17(25)13-4-11(20)5-14(21)16(13)22/h4-5,12H,6-10,22H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 399.32 g/mol, XLogP of 4.16, 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] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 3472299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).