3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide

C11H12F2N2O2 — CID 163216808

IUPAC3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide
SMILESO=C(CC(=O)[C@H]1C[C@@H]1C(F)F)Nn1cccc1
InChIInChI=1S/C11H12F2N2O2/c12-11(13)8-5-7(8)9(16)6-10(17)14-15-3-1-2-4-15/h1-4,7-8,11H,5-6H2,(H,14,17)/t7-,8-/m0/s1
InChIKeyIMPDPVQZNKYAEF-YUMQZZPRSA-N
MW242.22 g/mol
LogP1.42
Rot. Bonds5

About 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide

3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide (PubChem CID 163216808) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide.

Molecular Properties

Compound Name3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide
PubChem CID163216808
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide
SMILESO=C(CC(=O)[C@H]1C[C@@H]1C(F)F)Nn1cccc1
InChIInChI=1S/C11H12F2N2O2/c12-11(13)8-5-7(8)9(16)6-10(17)14-15-3-1-2-4-15/h1-4,7-8,11H,5-6H2,(H,14,17)/t7-,8-/m0/s1
InChIKeyIMPDPVQZNKYAEF-YUMQZZPRSA-N
XLogP1.42
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide?
The IUPAC name of 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide (CID 163216808) is 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide.
What is the SMILES notation for 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide?
The canonical SMILES for 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide is O=C(CC(=O)[C@H]1C[C@@H]1C(F)F)Nn1cccc1.
What is the InChIKey of 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide?
The InChIKey is IMPDPVQZNKYAEF-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-11(13)8-5-7(8)9(16)6-10(17)14-15-3-1-2-4-15/h1-4,7-8,11H,5-6H2,(H,14,17)/t7-,8-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide?
3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide has a molecular weight of 242.22 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-oxo-N-pyrrol-1-ylpropanamide is sourced from PubChem (CID 163216808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).