ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate

C20H24FNO4 — CID 23000855

IUPACethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate
SMILESC=C1C(C(=O)OCC)C(O)CCN1C(C(=O)C1CC1)c1ccccc1F
InChIInChI=1S/C20H24FNO4/c1-3-26-20(25)17-12(2)22(11-10-16(17)23)18(19(24)13-8-9-13)14-6-4-5-7-15(14)21/h4-7,13,16-18,23H,2-3,8-11H2,1H3
InChIKeyKYKCQUWZVWCRHJ-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.61
Rot. Bonds6

About ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate

ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate (PubChem CID 23000855) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate
PubChem CID23000855
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Nameethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate
SMILESC=C1C(C(=O)OCC)C(O)CCN1C(C(=O)C1CC1)c1ccccc1F
InChIInChI=1S/C20H24FNO4/c1-3-26-20(25)17-12(2)22(11-10-16(17)23)18(19(24)13-8-9-13)14-6-4-5-7-15(14)21/h4-7,13,16-18,23H,2-3,8-11H2,1H3
InChIKeyKYKCQUWZVWCRHJ-UHFFFAOYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate (CID 23000855) is ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate is C=C1C(C(=O)OCC)C(O)CCN1C(C(=O)C1CC1)c1ccccc1F.
What is the InChIKey of ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate?
The InChIKey is KYKCQUWZVWCRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-3-26-20(25)17-12(2)22(11-10-16(17)23)18(19(24)13-8-9-13)14-6-4-5-7-15(14)21/h4-7,13,16-18,23H,2-3,8-11H2,1H3.
What are the key properties of ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate?
ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxy-2-methylidenepiperidine-3-carboxylate is sourced from PubChem (CID 23000855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).