4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid

C15H17NO4 — CID 129031087

IUPAC4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
InChIKeyHFBYGZWWAMZBID-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.43
Rot. Bonds4

About 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid

4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 129031087) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID129031087
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
InChIKeyHFBYGZWWAMZBID-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 129031087) is 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid is CCC1=C(C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is HFBYGZWWAMZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 129031087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).