3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C17H21FN2O2 — CID 176635660

IUPAC3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESNC(=O)C1([C@@H](C=O)Cc2ccc(F)cc2)NCC2CCCC21
InChIInChI=1S/C17H21FN2O2/c18-14-6-4-11(5-7-14)8-13(10-21)17(16(19)22)15-3-1-2-12(15)9-20-17/h4-7,10,12-13,15,20H,1-3,8-9H2,(H2,19,22)/t12?,13-,15?,17?/m1/s1
InChIKeyMYZDEQQEODCFQO-URMCTSMKSA-N
MW304.36 g/mol
LogP1.43
Rot. Bonds5

About 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 176635660) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID176635660
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESNC(=O)C1([C@@H](C=O)Cc2ccc(F)cc2)NCC2CCCC21
InChIInChI=1S/C17H21FN2O2/c18-14-6-4-11(5-7-14)8-13(10-21)17(16(19)22)15-3-1-2-12(15)9-20-17/h4-7,10,12-13,15,20H,1-3,8-9H2,(H2,19,22)/t12?,13-,15?,17?/m1/s1
InChIKeyMYZDEQQEODCFQO-URMCTSMKSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 176635660) is 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is NC(=O)C1([C@@H](C=O)Cc2ccc(F)cc2)NCC2CCCC21.
What is the InChIKey of 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is MYZDEQQEODCFQO-URMCTSMKSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-14-6-4-11(5-7-14)8-13(10-21)17(16(19)22)15-3-1-2-12(15)9-20-17/h4-7,10,12-13,15,20H,1-3,8-9H2,(H2,19,22)/t12?,13-,15?,17?/m1/s1.
What are the key properties of 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 304.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 176635660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).