[2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C17H22N2O3 — CID 44564105

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3/c20-15(10-22-16(21)14-2-1-3-18-14)19-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13,18H,4-10H2,(H,19,20)
InChIKeyCRULCOXCGZSQFG-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.26
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 44564105) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID44564105
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3/c20-15(10-22-16(21)14-2-1-3-18-14)19-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13,18H,4-10H2,(H,19,20)
InChIKeyCRULCOXCGZSQFG-UHFFFAOYSA-N
XLogP2.26
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 44564105) is [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(COC(=O)c1ccc[nH]1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is CRULCOXCGZSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15(10-22-16(21)14-2-1-3-18-14)19-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13,18H,4-10H2,(H,19,20).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44564105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).