[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C22H25NO6 — CID 11916751

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)cc(=O)oc2c1
InChIInChI=1S/C22H25NO6/c1-2-27-22(26)23-17-5-6-18-16(10-21(25)29-19(18)11-17)12-28-20(24)9-15-8-13-3-4-14(15)7-13/h5-6,10-11,13-15H,2-4,7-9,12H2,1H3,(H,23,26)/t13-,14+,15+/m0/s1
InChIKeyRRHBRVXVEJVISL-RRFJBIMHSA-N
MW399.44 g/mol
LogP4.23
Rot. Bonds6

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11916751) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11916751
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)cc(=O)oc2c1
InChIInChI=1S/C22H25NO6/c1-2-27-22(26)23-17-5-6-18-16(10-21(25)29-19(18)11-17)12-28-20(24)9-15-8-13-3-4-14(15)7-13/h5-6,10-11,13-15H,2-4,7-9,12H2,1H3,(H,23,26)/t13-,14+,15+/m0/s1
InChIKeyRRHBRVXVEJVISL-RRFJBIMHSA-N
XLogP4.23
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98412806
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7810301
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916745
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6599141
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11916751) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is CCOC(=O)Nc1ccc2c(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is RRHBRVXVEJVISL-RRFJBIMHSA-N. The full InChI is InChI=1S/C22H25NO6/c1-2-27-22(26)23-17-5-6-18-16(10-21(25)29-19(18)11-17)12-28-20(24)9-15-8-13-3-4-14(15)7-13/h5-6,10-11,13-15H,2-4,7-9,12H2,1H3,(H,23,26)/t13-,14+,15+/m0/s1.
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 399.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11916751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).