ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate

C17H21N3O2 — CID 69184204

IUPACethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)[nH]c1CC(N)C1CC1
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)13-9-15(12-5-7-19-8-6-12)20-16(13)10-14(18)11-3-4-11/h5-9,11,14,20H,2-4,10,18H2,1H3
InChIKeyNDGOTCCRHJWNIY-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds6

About ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate

ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 69184204) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID69184204
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)[nH]c1CC(N)C1CC1
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)13-9-15(12-5-7-19-8-6-12)20-16(13)10-14(18)11-3-4-11/h5-9,11,14,20H,2-4,10,18H2,1H3
InChIKeyNDGOTCCRHJWNIY-UHFFFAOYSA-N
XLogP2.53
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 69184204) is ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccncc2)[nH]c1CC(N)C1CC1.
What is the InChIKey of ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is NDGOTCCRHJWNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-22-17(21)13-9-15(12-5-7-19-8-6-12)20-16(13)10-14(18)11-3-4-11/h5-9,11,14,20H,2-4,10,18H2,1H3.
What are the key properties of ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 69184204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).