[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate

C21H21FN2O5 — CID 8665910

IUPAC[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3F)o2)C1
InChIInChI=1S/C21H21FN2O5/c22-17-6-2-1-5-16(17)18-9-7-15(29-18)8-10-20(26)28-13-19(25)24-11-3-4-14(12-24)21(23)27/h1-2,5-10,14H,3-4,11-13H2,(H2,23,27)/b10-8+/t14-/m1/s1
InChIKeyRAHANEZMKPPWNC-QSYFUGGGSA-N
MW400.41 g/mol
LogP2.37
Rot. Bonds6

About [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 8665910) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
PubChem CID8665910
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3F)o2)C1
InChIInChI=1S/C21H21FN2O5/c22-17-6-2-1-5-16(17)18-9-7-15(29-18)8-10-20(26)28-13-19(25)24-11-3-4-14(12-24)21(23)27/h1-2,5-10,14H,3-4,11-13H2,(H2,23,27)/b10-8+/t14-/m1/s1
InChIKeyRAHANEZMKPPWNC-QSYFUGGGSA-N
XLogP2.37
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2344971
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 22937735
5-(2-fluorophenyl)-4-(2-furoyl)-3-hydroxy-1-(3-morpholin-4-ylpropyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2907794
Furan-2-carboxylic acid (2-fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl ester
CID 3220313
Ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate
CID 4661831
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2364208
3-(4-Fluorophenyl)-3-(furan-2-yl)-1-morpholin-4-ylpropan-1-one
CID 2946325
1-(4-{2-[3-(3-Fluoro-4-methoxybenzoyl)-1-piperidinyl]-2-oxoethoxy}phenyl)ethanone
CID 16190879
Ethyl 1-[2-(4-benzoylphenoxy)acetyl]piperidine-3-carboxylate
CID 25163543
(Z)-3-(5-(4-fluorophenyl)furan-2-yl)-2-(morpholine-4-carbonyl)acrylonitrile
CID 726288
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2313903
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2336332

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (CID 8665910) is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is NC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3F)o2)C1.
What is the InChIKey of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is RAHANEZMKPPWNC-QSYFUGGGSA-N. The full InChI is InChI=1S/C21H21FN2O5/c22-17-6-2-1-5-16(17)18-9-7-15(29-18)8-10-20(26)28-13-19(25)24-11-3-4-14(12-24)21(23)27/h1-2,5-10,14H,3-4,11-13H2,(H2,23,27)/b10-8+/t14-/m1/s1.
What are the key properties of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 400.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 8665910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).