[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate

C20H25ClN2O4 — CID 98292307

IUPAC[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
SMILESC[C@@H](NC(=O)COC(=O)CNC(=O)c1ccccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H25ClN2O4/c1-12(16-9-13-6-7-14(16)8-13)23-18(24)11-27-19(25)10-22-20(26)15-4-2-3-5-17(15)21/h2-5,12-14,16H,6-11H2,1H3,(H,22,26)(H,23,24)/t12-,13+,14+,16-/m1/s1
InChIKeyQYFXCDCMMOGUKW-ORIJERBGSA-N
MW392.88 g/mol
LogP2.55
Rot. Bonds7

About [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate

[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate (PubChem CID 98292307) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
PubChem CID98292307
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
SMILESC[C@@H](NC(=O)COC(=O)CNC(=O)c1ccccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H25ClN2O4/c1-12(16-9-13-6-7-14(16)8-13)23-18(24)11-27-19(25)10-22-20(26)15-4-2-3-5-17(15)21/h2-5,12-14,16H,6-11H2,1H3,(H,22,26)(H,23,24)/t12-,13+,14+,16-/m1/s1
InChIKeyQYFXCDCMMOGUKW-ORIJERBGSA-N
XLogP2.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate with MolForge

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Related Compounds

N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-chlorobenzamide
CID 4834741
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 98620309
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 98285332
2-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 98688995
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide
CID 98290832
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 98289276
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate?
The IUPAC name of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate (CID 98292307) is [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate?
The canonical SMILES for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate is C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate?
The InChIKey is QYFXCDCMMOGUKW-ORIJERBGSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-12(16-9-13-6-7-14(16)8-13)23-18(24)11-27-19(25)10-22-20(26)15-4-2-3-5-17(15)21/h2-5,12-14,16H,6-11H2,1H3,(H,22,26)(H,23,24)/t12-,13+,14+,16-/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate?
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate has a molecular weight of 392.88 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 98292307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).