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

C18H24N2O3 — CID 8550624

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24N2O3/c21-16(10-23-17(22)15-2-1-3-19-15)20-11-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,19H,4-11H2,(H,20,21)
InChIKeyBRLIHBHRGCJZAS-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.50
Rot. Bonds5

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

[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8550624) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8550624
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24N2O3/c21-16(10-23-17(22)15-2-1-3-19-15)20-11-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,19H,4-11H2,(H,20,21)
InChIKeyBRLIHBHRGCJZAS-UHFFFAOYSA-N
XLogP2.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7454564
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate
CID 7695381
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395527
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355098
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351988
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549131
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8550624) is [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(COC(=O)c1ccc[nH]1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is BRLIHBHRGCJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-16(10-23-17(22)15-2-1-3-19-15)20-11-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,19H,4-11H2,(H,20,21).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8550624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).