ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C20H27NO5 — CID 11932781

IUPACethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H27NO5/c1-4-25-20(24)19-12(3)21-11(2)18(19)16(22)10-26-17(23)9-15-8-13-5-6-14(15)7-13/h13-15,21H,4-10H2,1-3H3/t13-,14+,15+/m0/s1
InChIKeyBBKANJNHRAVVEV-RRFJBIMHSA-N
MW361.44 g/mol
LogP3.36
Rot. Bonds7

About ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 11932781) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID11932781
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H27NO5/c1-4-25-20(24)19-12(3)21-11(2)18(19)16(22)10-26-17(23)9-15-8-13-5-6-14(15)7-13/h13-15,21H,4-10H2,1-3H3/t13-,14+,15+/m0/s1
InChIKeyBBKANJNHRAVVEV-RRFJBIMHSA-N
XLogP3.36
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556492
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916769
ethyl 2,5-dimethyl-4-[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7776823
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
ethyl (6R)-2-[[2-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98412815
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23856170
ethyl 2-[[2-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 18556594
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23992407

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 11932781) is ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BBKANJNHRAVVEV-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H27NO5/c1-4-25-20(24)19-12(3)21-11(2)18(19)16(22)10-26-17(23)9-15-8-13-5-6-14(15)7-13/h13-15,21H,4-10H2,1-3H3/t13-,14+,15+/m0/s1.
What are the key properties of ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11932781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).