(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid

C19H25NO4 — CID 174241360

IUPAC(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
SMILESCCOC(=O)CC[C@@]1(C(=O)O)CCC/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-3-24-17(21)11-13-19(18(22)23)12-7-10-16(19)20-14(2)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,22,23)/b20-16+/t14-,19-/m0/s1
InChIKeyFLEHITAPFLHKTB-KVCINJKWSA-N
MW331.41 g/mol
LogP3.79
Rot. Bonds7

About (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid

(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid (PubChem CID 174241360) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
PubChem CID174241360
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
SMILESCCOC(=O)CC[C@@]1(C(=O)O)CCC/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-3-24-17(21)11-13-19(18(22)23)12-7-10-16(19)20-14(2)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,22,23)/b20-16+/t14-,19-/m0/s1
InChIKeyFLEHITAPFLHKTB-KVCINJKWSA-N
XLogP3.79
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid (CID 174241360) is (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid is CCOC(=O)CC[C@@]1(C(=O)O)CCC/C1=N\[C@@H](C)c1ccccc1.
What is the InChIKey of (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid?
The InChIKey is FLEHITAPFLHKTB-KVCINJKWSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-24-17(21)11-13-19(18(22)23)12-7-10-16(19)20-14(2)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,22,23)/b20-16+/t14-,19-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid?
(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid is sourced from PubChem (CID 174241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).