(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C20H28FN3O4 — CID 110197431

IUPAC(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O4/c1-28-11-8-22-19(26)18-12-15(25)13-24(18)14-6-9-23(10-7-14)20(27)16-4-2-3-5-17(16)21/h2-5,14-15,18,25H,6-13H2,1H3,(H,22,26)/t15-,18+/m1/s1
InChIKeyCIHBRDZZXBULFJ-QAPCUYQASA-N
MW393.46 g/mol
LogP0.63
Rot. Bonds6

About (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 110197431) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID110197431
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O4/c1-28-11-8-22-19(26)18-12-15(25)13-24(18)14-6-9-23(10-7-14)20(27)16-4-2-3-5-17(16)21/h2-5,14-15,18,25H,6-13H2,1H3,(H,22,26)/t15-,18+/m1/s1
InChIKeyCIHBRDZZXBULFJ-QAPCUYQASA-N
XLogP0.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 155880750
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197433
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197452
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197432
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197462
2-fluoro-N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93196379
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
2-fluoro-N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93196391
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
phenyl (2S,4S)-4-hydroxy-2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
CID 126010367
(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29257710

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 110197431) is (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is CIHBRDZZXBULFJ-QAPCUYQASA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-28-11-8-22-19(26)18-12-15(25)13-24(18)14-6-9-23(10-7-14)20(27)16-4-2-3-5-17(16)21/h2-5,14-15,18,25H,6-13H2,1H3,(H,22,26)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).