[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

C21H23NO5 — CID 98285207

IUPAC[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H23NO5/c1-12(16-9-13-6-7-14(16)8-13)22-20(24)11-26-21(25)19-10-17(23)15-4-2-3-5-18(15)27-19/h2-5,10,12-14,16H,6-9,11H2,1H3,(H,22,24)/t12-,13-,14-,16+/m0/s1
InChIKeyBNNSRJJXVAUIHO-RZLSGREXSA-N
MW369.42 g/mol
LogP2.89
Rot. Bonds5

About [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 98285207) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID98285207
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H23NO5/c1-12(16-9-13-6-7-14(16)8-13)22-20(24)11-26-21(25)19-10-17(23)15-4-2-3-5-18(15)27-19/h2-5,10,12-14,16H,6-9,11H2,1H3,(H,22,24)/t12-,13-,14-,16+/m0/s1
InChIKeyBNNSRJJXVAUIHO-RZLSGREXSA-N
XLogP2.89
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[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-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2368094
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 3331177
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080390
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7968395
[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342750
2-(1,2-benzoxazol-3-yl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98513197
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate
CID 154834372

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] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 98285207) is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is C[C@H](NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)[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] 4-oxochromene-2-carboxylate?
The InChIKey is BNNSRJJXVAUIHO-RZLSGREXSA-N. The full InChI is InChI=1S/C21H23NO5/c1-12(16-9-13-6-7-14(16)8-13)22-20(24)11-26-21(25)19-10-17(23)15-4-2-3-5-18(15)27-19/h2-5,10,12-14,16H,6-9,11H2,1H3,(H,22,24)/t12-,13-,14-,16+/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 98285207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).