ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate

C26H33N3O3 — CID 71457367

IUPACethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H33N3O3/c1-2-32-24(30)23-7-4-8-29(23)17-19-6-3-5-18(9-19)16-27-25(31)28-26-13-20-10-21(14-26)12-22(11-20)15-26/h3-9,20-22H,2,10-17H2,1H3,(H2,27,28,31)
InChIKeyRLJKFIQBNSVEKP-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.48
Rot. Bonds7

About ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate

ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 71457367) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID71457367
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H33N3O3/c1-2-32-24(30)23-7-4-8-29(23)17-19-6-3-5-18(9-19)16-27-25(31)28-26-13-20-10-21(14-26)12-22(11-20)15-26/h3-9,20-22H,2,10-17H2,1H3,(H2,27,28,31)
InChIKeyRLJKFIQBNSVEKP-UHFFFAOYSA-N
XLogP4.48
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457366
1-[[2-[(1-Adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71457369
1-[[4-[(1-Adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71457370
Ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459225
Ethyl 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459226
1-[[3-[(1-Adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71459227
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 24818043

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (CID 71457367) is ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is RLJKFIQBNSVEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-32-24(30)23-7-4-8-29(23)17-19-6-3-5-18(9-19)16-27-25(31)28-26-13-20-10-21(14-26)12-22(11-20)15-26/h3-9,20-22H,2,10-17H2,1H3,(H2,27,28,31).
What are the key properties of ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71457367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).