[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C17H19FN2O4 — CID 8021416

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(F)c2)CC1
InChIInChI=1S/C17H19FN2O4/c18-14-3-1-2-12(10-14)4-5-16(22)24-11-15(21)20-8-6-13(7-9-20)17(19)23/h1-5,10,13H,6-9,11H2,(H2,19,23)/b5-4+
InChIKeyXXHKJNAOUOXNTI-SNAWJCMRSA-N
MW334.35 g/mol
LogP1.11
Rot. Bonds5

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021416) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021416
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(F)c2)CC1
InChIInChI=1S/C17H19FN2O4/c18-14-3-1-2-12(10-14)4-5-16(22)24-11-15(21)20-8-6-13(7-9-20)17(19)23/h1-5,10,13H,6-9,11H2,(H2,19,23)/b5-4+
InChIKeyXXHKJNAOUOXNTI-SNAWJCMRSA-N
XLogP1.11
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 30505162
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022379
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852426
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9381093
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867862
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021416) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is NC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(F)c2)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is XXHKJNAOUOXNTI-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-14-3-1-2-12(10-14)4-5-16(22)24-11-15(21)20-8-6-13(7-9-20)17(19)23/h1-5,10,13H,6-9,11H2,(H2,19,23)/b5-4+.
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 334.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).