4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid

C18H23NO5 — CID 129470656

IUPAC4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)CCc2ccc(C(=O)O)cc2)C[C@@]2(CCOC2)O1
InChIInChI=1S/C18H23NO5/c1-13-10-19(11-18(24-13)8-9-23-12-18)16(20)7-4-14-2-5-15(6-3-14)17(21)22/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,22)/t13-,18-/m1/s1
InChIKeyHHUMUCMDCSAPAQ-FZKQIMNGSA-N
MW333.38 g/mol
LogP1.72
Rot. Bonds4

About 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid

4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid (PubChem CID 129470656) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
PubChem CID129470656
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)CCc2ccc(C(=O)O)cc2)C[C@@]2(CCOC2)O1
InChIInChI=1S/C18H23NO5/c1-13-10-19(11-18(24-13)8-9-23-12-18)16(20)7-4-14-2-5-15(6-3-14)17(21)22/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,22)/t13-,18-/m1/s1
InChIKeyHHUMUCMDCSAPAQ-FZKQIMNGSA-N
XLogP1.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
(5S,7R)-N-(1-tert-butylpyrazol-4-yl)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide
CID 124890276
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid
CID 124693867
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
CID 97324003
4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 120692021
[(5R,7S)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124725248
3,5-dimethyl-3-(7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl)hexanoic acid
CID 132971279

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid (CID 129470656) is 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid is C[C@@H]1CN(C(=O)CCc2ccc(C(=O)O)cc2)C[C@@]2(CCOC2)O1.
What is the InChIKey of 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid?
The InChIKey is HHUMUCMDCSAPAQ-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-13-10-19(11-18(24-13)8-9-23-12-18)16(20)7-4-14-2-5-15(6-3-14)17(21)22/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,22)/t13-,18-/m1/s1.
What are the key properties of 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid?
4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid has a molecular weight of 333.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 129470656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).