2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C18H19FN2O5 — CID 123828692

IUPAC2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(C[C@H]2C[C@@H]2c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H19FN2O5/c19-12-3-1-10(2-4-12)13-7-11(13)9-21-6-5-14(22)16(18(21)26)17(25)20-8-15(23)24/h1-4,11,13,16H,5-9H2,(H,20,25)(H,23,24)/t11-,13-,16?/m1/s1
InChIKeyDPULIRDYDQWJCI-BXKKICEVSA-N
MW362.36 g/mol
LogP0.55
Rot. Bonds6

About 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123828692) has the molecular formula C18H19FN2O5 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123828692
Molecular FormulaC18H19FN2O5
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Name2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(C[C@H]2C[C@@H]2c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H19FN2O5/c19-12-3-1-10(2-4-12)13-7-11(13)9-21-6-5-14(22)16(18(21)26)17(25)20-8-15(23)24/h1-4,11,13,16H,5-9H2,(H,20,25)(H,23,24)/t11-,13-,16?/m1/s1
InChIKeyDPULIRDYDQWJCI-BXKKICEVSA-N
XLogP0.55
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123828692) is 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(C[C@H]2C[C@@H]2c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is DPULIRDYDQWJCI-BXKKICEVSA-N. The full InChI is InChI=1S/C18H19FN2O5/c19-12-3-1-10(2-4-12)13-7-11(13)9-21-6-5-14(22)16(18(21)26)17(25)20-8-15(23)24/h1-4,11,13,16H,5-9H2,(H,20,25)(H,23,24)/t11-,13-,16?/m1/s1.
What are the key properties of 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 362.36 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123828692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).