methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate

C13H16N2O2 — CID 79508799

IUPACmethyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate
SMILESCOC(=O)C(NC1=NCCC1)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-17-13(16)12(10-6-3-2-4-7-10)15-11-8-5-9-14-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15)
InChIKeyIGXZHWUKAKYAIU-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate

methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate (PubChem CID 79508799) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate
PubChem CID79508799
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate
SMILESCOC(=O)C(NC1=NCCC1)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-17-13(16)12(10-6-3-2-4-7-10)15-11-8-5-9-14-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15)
InChIKeyIGXZHWUKAKYAIU-UHFFFAOYSA-N
XLogP1.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-(benzhydrylamino)-2-phenylacetate
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methyl 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-2-phenylacetate
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methyl (2R)-2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-phenylacetate
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methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate (CID 79508799) is methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate is COC(=O)C(NC1=NCCC1)c1ccccc1.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate?
The InChIKey is IGXZHWUKAKYAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-13(16)12(10-6-3-2-4-7-10)15-11-8-5-9-14-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15).
What are the key properties of methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate?
methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate has a molecular weight of 232.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-phenylacetate is sourced from PubChem (CID 79508799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).