[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C23H32N2O6 — CID 4830601

IUPAC[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OC(C)C(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C23H32N2O6/c1-13(20-8-15-5-6-16(20)7-15)25-22(27)14(2)31-21(26)12-24-23(28)17-9-18(29-3)11-19(10-17)30-4/h9-11,13-16,20H,5-8,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyIBVMBBMYHBTRJM-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.31
Rot. Bonds9

About [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 4830601) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID4830601
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OC(C)C(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C23H32N2O6/c1-13(20-8-15-5-6-16(20)7-15)25-22(27)14(2)31-21(26)12-24-23(28)17-9-18(29-3)11-19(10-17)30-4/h9-11,13-16,20H,5-8,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyIBVMBBMYHBTRJM-UHFFFAOYSA-N
XLogP2.31
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,3-Dimethyl-2-oxobutyl) 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2441577
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 5214804
N-(1-bicyclo[2.2.1]hept-2-ylethyl)-3,4,5-triethoxybenzamide
CID 2932381
(2-Oxooxolan-3-yl) 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2999150
Ethyl 2-[(3,5-dimethoxyphenyl)formamido]acetate
CID 3118688
[1-Oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 16279510
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 2565337
(2-Oxocyclohexyl) 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 16346559
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2481125
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16195937
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2083826
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 2383446

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 4830601) is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OC(C)C(=O)NC(C)C2CC3CCC2C3)c1.
What is the InChIKey of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is IBVMBBMYHBTRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-13(20-8-15-5-6-16(20)7-15)25-22(27)14(2)31-21(26)12-24-23(28)17-9-18(29-3)11-19(10-17)30-4/h9-11,13-16,20H,5-8,12H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 432.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 4830601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).