9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

C23H27ClN2O3 — CID 67535423

IUPAC9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIInChI=1S/C23H27ClN2O3/c24-19-4-6-20(7-5-19)29-21-3-1-2-18(16-21)17-25-12-8-23(9-13-25)10-14-26(15-11-23)22(27)28/h1-7,16H,8-15,17H2,(H,27,28)
InChIKeyIFTUJWZUBOYUGY-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.49
Rot. Bonds4

About 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 67535423) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID67535423
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIInChI=1S/C23H27ClN2O3/c24-19-4-6-20(7-5-19)29-21-3-1-2-18(16-21)17-25-12-8-23(9-13-25)10-14-26(15-11-23)22(27)28/h1-7,16H,8-15,17H2,(H,27,28)
InChIKeyIFTUJWZUBOYUGY-UHFFFAOYSA-N
XLogP5.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 2838087
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 11071091
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 159246656

Frequently Asked Questions

What is the IUPAC name of 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 67535423) is 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is O=C(O)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1.
What is the InChIKey of 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is IFTUJWZUBOYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-19-4-6-20(7-5-19)29-21-3-1-2-18(16-21)17-25-12-8-23(9-13-25)10-14-26(15-11-23)22(27)28/h1-7,16H,8-15,17H2,(H,27,28).
What are the key properties of 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 414.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 67535423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).