2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid

C19H27ClN2O4 — CID 164688781

IUPAC2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
SMILESCN1CC[C@H](O)[C@@]2(CCCN(Cc3cc(Cl)ccc3OCC(=O)O)C2)C1
InChIInChI=1S/C19H27ClN2O4/c1-21-8-5-17(23)19(12-21)6-2-7-22(13-19)10-14-9-15(20)3-4-16(14)26-11-18(24)25/h3-4,9,17,23H,2,5-8,10-13H2,1H3,(H,24,25)/t17-,19-/m0/s1
InChIKeyJGFOVLIBNUHORI-HKUYNNGSSA-N
MW382.89 g/mol
LogP2.08
Rot. Bonds5

About 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid (PubChem CID 164688781) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
PubChem CID164688781
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
SMILESCN1CC[C@H](O)[C@@]2(CCCN(Cc3cc(Cl)ccc3OCC(=O)O)C2)C1
InChIInChI=1S/C19H27ClN2O4/c1-21-8-5-17(23)19(12-21)6-2-7-22(13-19)10-14-9-15(20)3-4-16(14)26-11-18(24)25/h3-4,9,17,23H,2,5-8,10-13H2,1H3,(H,24,25)/t17-,19-/m0/s1
InChIKeyJGFOVLIBNUHORI-HKUYNNGSSA-N
XLogP2.08
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
(6S,11S)-8-methyl-2-[[4-(N-methylanilino)phenyl]methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164689609
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
(6S,11S)-8-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164689977
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
CID 74232928
2-[2-methoxy-5-[[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
CID 99931792
(4R,5S)-7-[(4-chlorophenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 135097855
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
CID 77090451
(6S,11S)-2-(7-chloroquinolin-4-yl)-8-methyl-2,8-diazaspiro[5.5]undecan-11-ol
CID 163315789

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid (CID 164688781) is 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid is CN1CC[C@H](O)[C@@]2(CCCN(Cc3cc(Cl)ccc3OCC(=O)O)C2)C1.
What is the InChIKey of 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is JGFOVLIBNUHORI-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-21-8-5-17(23)19(12-21)6-2-7-22(13-19)10-14-9-15(20)3-4-16(14)26-11-18(24)25/h3-4,9,17,23H,2,5-8,10-13H2,1H3,(H,24,25)/t17-,19-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 382.89 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 164688781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).