2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid

C18H22F2N2O3 — CID 66972974

IUPAC2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C2(CCCC2)NC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H22F2N2O3/c1-2-14(16(23)24)22-15(11-7-12(19)9-13(20)8-11)10-21-18(17(22)25)5-3-4-6-18/h7-9,14-15,21H,2-6,10H2,1H3,(H,23,24)/t14?,15-/m1/s1
InChIKeyYJWPIVVCBMXTEA-YSSOQSIOSA-N
MW352.38 g/mol
LogP2.61
Rot. Bonds4

About 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid

2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid (PubChem CID 66972974) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid
PubChem CID66972974
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C2(CCCC2)NC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H22F2N2O3/c1-2-14(16(23)24)22-15(11-7-12(19)9-13(20)8-11)10-21-18(17(22)25)5-3-4-6-18/h7-9,14-15,21H,2-6,10H2,1H3,(H,23,24)/t14?,15-/m1/s1
InChIKeyYJWPIVVCBMXTEA-YSSOQSIOSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid?
The IUPAC name of 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid (CID 66972974) is 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid.
What is the SMILES notation for 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid?
The canonical SMILES for 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C2(CCCC2)NC[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid?
The InChIKey is YJWPIVVCBMXTEA-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-2-14(16(23)24)22-15(11-7-12(19)9-13(20)8-11)10-21-18(17(22)25)5-3-4-6-18/h7-9,14-15,21H,2-6,10H2,1H3,(H,23,24)/t14?,15-/m1/s1.
What are the key properties of 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid?
2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid has a molecular weight of 352.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]butanoic acid is sourced from PubChem (CID 66972974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).