1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one

C19H24ClFN2O3 — CID 102554153

IUPAC1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one
SMILESO=C1C(NCC2CCC3(CC2)OCCO3)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H24ClFN2O3/c20-15-2-1-14(11-16(15)21)23-8-5-17(18(23)24)22-12-13-3-6-19(7-4-13)25-9-10-26-19/h1-2,11,13,17,22H,3-10,12H2
InChIKeyFXWYAYGBIICMCV-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.11
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one (PubChem CID 102554153) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one
PubChem CID102554153
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one
SMILESO=C1C(NCC2CCC3(CC2)OCCO3)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H24ClFN2O3/c20-15-2-1-14(11-16(15)21)23-8-5-17(18(23)24)22-12-13-3-6-19(7-4-13)25-9-10-26-19/h1-2,11,13,17,22H,3-10,12H2
InChIKeyFXWYAYGBIICMCV-UHFFFAOYSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one (CID 102554153) is 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one is O=C1C(NCC2CCC3(CC2)OCCO3)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one?
The InChIKey is FXWYAYGBIICMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c20-15-2-1-14(11-16(15)21)23-8-5-17(18(23)24)22-12-13-3-6-19(7-4-13)25-9-10-26-19/h1-2,11,13,17,22H,3-10,12H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one has a molecular weight of 382.86 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-ylmethylamino)pyrrolidin-2-one is sourced from PubChem (CID 102554153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).