(2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide

C19H26FN3O — CID 66997479

IUPAC(2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ccc(N2C[C@H]3CC[C@H](NC(=O)[C@@H]4C[C@@H](F)CN4)[C@H]3C2)cc1
InChIInChI=1S/C19H26FN3O/c1-12-2-5-15(6-3-12)23-10-13-4-7-17(16(13)11-23)22-19(24)18-8-14(20)9-21-18/h2-3,5-6,13-14,16-18,21H,4,7-11H2,1H3,(H,22,24)/t13-,14-,16+,17+,18+/m1/s1
InChIKeyRUCRQKFCHXLXST-SSGTUYFUSA-N
MW331.44 g/mol
LogP2.03
Rot. Bonds3

About (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 66997479) has the molecular formula C19H26FN3O and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID66997479
Molecular FormulaC19H26FN3O
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name(2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ccc(N2C[C@H]3CC[C@H](NC(=O)[C@@H]4C[C@@H](F)CN4)[C@H]3C2)cc1
InChIInChI=1S/C19H26FN3O/c1-12-2-5-15(6-3-12)23-10-13-4-7-17(16(13)11-23)22-19(24)18-8-14(20)9-21-18/h2-3,5-6,13-14,16-18,21H,4,7-11H2,1H3,(H,22,24)/t13-,14-,16+,17+,18+/m1/s1
InChIKeyRUCRQKFCHXLXST-SSGTUYFUSA-N
XLogP2.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 66997479) is (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is Cc1ccc(N2C[C@H]3CC[C@H](NC(=O)[C@@H]4C[C@@H](F)CN4)[C@H]3C2)cc1.
What is the InChIKey of (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RUCRQKFCHXLXST-SSGTUYFUSA-N. The full InChI is InChI=1S/C19H26FN3O/c1-12-2-5-15(6-3-12)23-10-13-4-7-17(16(13)11-23)22-19(24)18-8-14(20)9-21-18/h2-3,5-6,13-14,16-18,21H,4,7-11H2,1H3,(H,22,24)/t13-,14-,16+,17+,18+/m1/s1.
What are the key properties of (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3aR,4S,6aS)-2-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 66997479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).