4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid

C22H30ClF2NO3 — CID 118404740

IUPAC4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid
SMILESCC(F)(F)Oc1ccc(Cl)c(N2CCC3(CCC(CCCC(=O)O)CC3)CC2)c1
InChIInChI=1S/C22H30ClF2NO3/c1-21(24,25)29-17-5-6-18(23)19(15-17)26-13-11-22(12-14-26)9-7-16(8-10-22)3-2-4-20(27)28/h5-6,15-16H,2-4,7-14H2,1H3,(H,27,28)
InChIKeyABCWZYWMYCXMGP-UHFFFAOYSA-N
MW429.94 g/mol
LogP6.36
Rot. Bonds7

About 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid

4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid (PubChem CID 118404740) has the molecular formula C22H30ClF2NO3 and a molecular weight of 429.94 g/mol. Its IUPAC name is 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid
PubChem CID118404740
Molecular FormulaC22H30ClF2NO3
Molecular Weight429.94 g/mol
Exact Mass429.19
IUPAC Name4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid
SMILESCC(F)(F)Oc1ccc(Cl)c(N2CCC3(CCC(CCCC(=O)O)CC3)CC2)c1
InChIInChI=1S/C22H30ClF2NO3/c1-21(24,25)29-17-5-6-18(23)19(15-17)26-13-11-22(12-14-26)9-7-16(8-10-22)3-2-4-20(27)28/h5-6,15-16H,2-4,7-14H2,1H3,(H,27,28)
InChIKeyABCWZYWMYCXMGP-UHFFFAOYSA-N
XLogP6.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid?
The IUPAC name of 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid (CID 118404740) is 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid.
What is the SMILES notation for 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid?
The canonical SMILES for 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid is CC(F)(F)Oc1ccc(Cl)c(N2CCC3(CCC(CCCC(=O)O)CC3)CC2)c1.
What is the InChIKey of 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid?
The InChIKey is ABCWZYWMYCXMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF2NO3/c1-21(24,25)29-17-5-6-18(23)19(15-17)26-13-11-22(12-14-26)9-7-16(8-10-22)3-2-4-20(27)28/h5-6,15-16H,2-4,7-14H2,1H3,(H,27,28).
What are the key properties of 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid?
4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid has a molecular weight of 429.94 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid is sourced from PubChem (CID 118404740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).