(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid

C15H17NO4 — CID 141441734

IUPAC(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=CCN1C(=O)OCCCc1ccccc1
InChIInChI=1S/C15H17NO4/c17-14(18)13-9-4-10-16(13)15(19)20-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9,13H,5,8,10-11H2,(H,17,18)/t13-/m0/s1
InChIKeyCZNAQMWWNWCULR-ZDUSSCGKSA-N
MW275.30 g/mol
LogP2.08
Rot. Bonds5

About (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid

(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 141441734) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID141441734
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=CCN1C(=O)OCCCc1ccccc1
InChIInChI=1S/C15H17NO4/c17-14(18)13-9-4-10-16(13)15(19)20-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9,13H,5,8,10-11H2,(H,17,18)/t13-/m0/s1
InChIKeyCZNAQMWWNWCULR-ZDUSSCGKSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid (CID 141441734) is (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)[C@@H]1C=CCN1C(=O)OCCCc1ccccc1.
What is the InChIKey of (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is CZNAQMWWNWCULR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(18)13-9-4-10-16(13)15(19)20-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9,13H,5,8,10-11H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 141441734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).