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

C21H21FN2O5 — CID 8665905

IUPAC[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H21FN2O5/c22-16-6-2-1-5-15(16)18-10-8-14(29-18)9-11-20(26)28-13-19(25)24-12-4-3-7-17(24)21(23)27/h1-2,5-6,8-11,17H,3-4,7,12-13H2,(H2,23,27)/b11-9+/t17-/m0/s1
InChIKeyAMMCWXDKVXNUCI-KAMXEHQASA-N
MW400.41 g/mol
LogP2.51
Rot. Bonds6

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

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 8665905) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
PubChem CID8665905
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H21FN2O5/c22-16-6-2-1-5-15(16)18-10-8-14(29-18)9-11-20(26)28-13-19(25)24-12-4-3-7-17(24)21(23)27/h1-2,5-6,8-11,17H,3-4,7,12-13H2,(H2,23,27)/b11-9+/t17-/m0/s1
InChIKeyAMMCWXDKVXNUCI-KAMXEHQASA-N
XLogP2.51
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 ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (CID 8665905) is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2F)o1.
What is the InChIKey of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is AMMCWXDKVXNUCI-KAMXEHQASA-N. The full InChI is InChI=1S/C21H21FN2O5/c22-16-6-2-1-5-15(16)18-10-8-14(29-18)9-11-20(26)28-13-19(25)24-12-4-3-7-17(24)21(23)27/h1-2,5-6,8-11,17H,3-4,7,12-13H2,(H2,23,27)/b11-9+/t17-/m0/s1.
What are the key properties of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
[2-[(2S)-2-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 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 8665905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).