N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid

C21H25ClN2O7 — CID 154890573

IUPACN-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid
SMILESCOCC(=O)N[C@@H]1CN(C(=O)c2cc(-c3ccccc3Cl)oc2C)CC[C@@H]1O.O=CO
InChIInChI=1S/C20H23ClN2O5.CH2O2/c1-12-14(9-18(28-12)13-5-3-4-6-15(13)21)20(26)23-8-7-17(24)16(10-23)22-19(25)11-27-2;2-1-3/h3-6,9,16-17,24H,7-8,10-11H2,1-2H3,(H,22,25);1H,(H,2,3)/t16-,17+;/m1./s1
InChIKeyNEZUUXMUBSLXJS-PPPUBMIESA-N
MW452.89 g/mol
LogP1.95
Rot. Bonds5

About N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid

N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid (PubChem CID 154890573) has the molecular formula C21H25ClN2O7 and a molecular weight of 452.89 g/mol. Its IUPAC name is N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid.

Molecular Properties

Compound NameN-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid
PubChem CID154890573
Molecular FormulaC21H25ClN2O7
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC NameN-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid
SMILESCOCC(=O)N[C@@H]1CN(C(=O)c2cc(-c3ccccc3Cl)oc2C)CC[C@@H]1O.O=CO
InChIInChI=1S/C20H23ClN2O5.CH2O2/c1-12-14(9-18(28-12)13-5-3-4-6-15(13)21)20(26)23-8-7-17(24)16(10-23)22-19(25)11-27-2;2-1-3/h3-6,9,16-17,24H,7-8,10-11H2,1-2H3,(H,22,25);1H,(H,2,3)/t16-,17+;/m1./s1
InChIKeyNEZUUXMUBSLXJS-PPPUBMIESA-N
XLogP1.95
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
CID 4237243
[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
CID 154565297
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
CID 172662199
N-[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 110133028
ethyl 1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-4-carboxylate
CID 27555148
N-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 110133026
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
N-[2-(2-chlorophenyl)cyclopropyl]-2-methoxyacetamide
CID 90019460
N-[(1S,2R)-2-(2-chlorophenyl)cyclopropyl]-2-methoxyacetamide
CID 90020152
methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981985
[5-(2-chlorophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 18105311
(2-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647973

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid?
The IUPAC name of N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid (CID 154890573) is N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid.
What is the SMILES notation for N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid?
The canonical SMILES for N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid is COCC(=O)N[C@@H]1CN(C(=O)c2cc(-c3ccccc3Cl)oc2C)CC[C@@H]1O.O=CO.
What is the InChIKey of N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid?
The InChIKey is NEZUUXMUBSLXJS-PPPUBMIESA-N. The full InChI is InChI=1S/C20H23ClN2O5.CH2O2/c1-12-14(9-18(28-12)13-5-3-4-6-15(13)21)20(26)23-8-7-17(24)16(10-23)22-19(25)11-27-2;2-1-3/h3-6,9,16-17,24H,7-8,10-11H2,1-2H3,(H,22,25);1H,(H,2,3)/t16-,17+;/m1./s1.
What are the key properties of N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid?
N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid has a molecular weight of 452.89 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid is sourced from PubChem (CID 154890573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).