ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H29NO6 — CID 7458795

IUPACethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C
InChIInChI=1S/C22H29NO6/c1-4-28-19(25)17-12(2)18(23-13(17)3)16(24)10-29-20(26)21-6-14-5-15(7-21)9-22(27,8-14)11-21/h14-15,23,27H,4-11H2,1-3H3/t14-,15+,21?,22?
InChIKeyTZKPGMDNUZZBTR-BXBLUCELSA-N
MW403.48 g/mol
LogP2.87
Rot. Bonds6

About ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7458795) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7458795
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Nameethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C
InChIInChI=1S/C22H29NO6/c1-4-28-19(25)17-12(2)18(23-13(17)3)16(24)10-29-20(26)21-6-14-5-15(7-21)9-22(27,8-14)11-21/h14-15,23,27H,4-11H2,1-3H3/t14-,15+,21?,22?
InChIKeyTZKPGMDNUZZBTR-BXBLUCELSA-N
XLogP2.87
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458841
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2998809
diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2402550
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98286599
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4236696
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
ethyl 5-[2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126013
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3943120

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7458795) is ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C.
What is the InChIKey of ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is TZKPGMDNUZZBTR-BXBLUCELSA-N. The full InChI is InChI=1S/C22H29NO6/c1-4-28-19(25)17-12(2)18(23-13(17)3)16(24)10-29-20(26)21-6-14-5-15(7-21)9-22(27,8-14)11-21/h14-15,23,27H,4-11H2,1-3H3/t14-,15+,21?,22?.
What are the key properties of ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7458795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).