[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C18H21BrClNO3 — CID 98285393

IUPAC[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Br)ccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21BrClNO3/c1-10(14-7-11-2-3-12(14)6-11)21-17(22)9-24-18(23)15-8-13(19)4-5-16(15)20/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H,21,22)/t10-,11-,12-,14+/m0/s1
InChIKeyFCWYMQHSACWPSV-ZJQBRPOHSA-N
MW414.73 g/mol
LogP4.20
Rot. Bonds5

About [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 98285393) has the molecular formula C18H21BrClNO3 and a molecular weight of 414.73 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID98285393
Molecular FormulaC18H21BrClNO3
Molecular Weight414.73 g/mol
Exact Mass413.04
IUPAC Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Br)ccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21BrClNO3/c1-10(14-7-11-2-3-12(14)6-11)21-17(22)9-24-18(23)15-8-13(19)4-5-16(15)20/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H,21,22)/t10-,11-,12-,14+/m0/s1
InChIKeyFCWYMQHSACWPSV-ZJQBRPOHSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342750
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 98409715
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 42970246
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7041081
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 98285332
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
CID 98683871
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443065
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 98292307
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 98285393) is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is C[C@H](NC(=O)COC(=O)c1cc(Br)ccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is FCWYMQHSACWPSV-ZJQBRPOHSA-N. The full InChI is InChI=1S/C18H21BrClNO3/c1-10(14-7-11-2-3-12(14)6-11)21-17(22)9-24-18(23)15-8-13(19)4-5-16(15)20/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H,21,22)/t10-,11-,12-,14+/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 414.73 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 98285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).