2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

C18H26ClNO4 — CID 66694783

IUPAC2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)O.CN1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C10H11ClO3.C8H15NO/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8;1-9-6-2-3-7(9)5-8(10)4-6/h3-6,9H,2H2,1H3,(H,12,13);6-8,10H,2-5H2,1H3/t;6-,7+,8?
InChIKeyAYRGBEQYZRQPCU-CBZKZPDOSA-N
MW355.86 g/mol
LogP3.19
Rot. Bonds4

About 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 66694783) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID66694783
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)O.CN1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C10H11ClO3.C8H15NO/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8;1-9-6-2-3-7(9)5-8(10)4-6/h3-6,9H,2H2,1H3,(H,12,13);6-8,10H,2-5H2,1H3/t;6-,7+,8?
InChIKeyAYRGBEQYZRQPCU-CBZKZPDOSA-N
XLogP3.19
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
CID 171377510
(2S)-2-(4-chlorophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 27233651
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
CID 9172627
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
CID 172798358
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 66694783) is 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is CCC(Oc1ccc(Cl)cc1)C(=O)O.CN1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is AYRGBEQYZRQPCU-CBZKZPDOSA-N. The full InChI is InChI=1S/C10H11ClO3.C8H15NO/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8;1-9-6-2-3-7(9)5-8(10)4-6/h3-6,9H,2H2,1H3,(H,12,13);6-8,10H,2-5H2,1H3/t;6-,7+,8?.
What are the key properties of 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 355.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 66694783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).