[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C21H25NO5 — CID 34665743

IUPAC[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C21H25NO5/c23-19(22-17-8-9-26-18-7-2-1-6-16(17)18)12-27-21(25)15-10-13-4-3-5-14(11-15)20(13)24/h1-2,6-7,13-15,17H,3-5,8-12H2,(H,22,23)/t13-,14+,15?,17-/m1/s1
InChIKeyWUWRYVLIJJQVNQ-KJFZJZGVSA-N
MW371.43 g/mol
LogP2.57
Rot. Bonds4

About [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 34665743) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID34665743
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C21H25NO5/c23-19(22-17-8-9-26-18-7-2-1-6-16(17)18)12-27-21(25)15-10-13-4-3-5-14(11-15)20(13)24/h1-2,6-7,13-15,17H,3-5,8-12H2,(H,22,23)/t13-,14+,15?,17-/m1/s1
InChIKeyWUWRYVLIJJQVNQ-KJFZJZGVSA-N
XLogP2.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670947
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 46828754
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
2-(2,3-dichlorophenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 46829045
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
2-[[amino-(cyclobutylamino)methylidene]amino]-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 122095961
[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 34430971
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 34665743) is [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)N[C@@H]1CCOc2ccccc21.
What is the InChIKey of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is WUWRYVLIJJQVNQ-KJFZJZGVSA-N. The full InChI is InChI=1S/C21H25NO5/c23-19(22-17-8-9-26-18-7-2-1-6-16(17)18)12-27-21(25)15-10-13-4-3-5-14(11-15)20(13)24/h1-2,6-7,13-15,17H,3-5,8-12H2,(H,22,23)/t13-,14+,15?,17-/m1/s1.
What are the key properties of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 34665743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).