5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid

C19H22ClN3O4 — CID 135109736

IUPAC5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(NCC2CC3(CCNCC3)CO2)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4/c20-13-3-1-12(2-4-13)16-15(18(24)25)17(23-27-16)22-10-14-9-19(11-26-14)5-7-21-8-6-19/h1-4,14,21H,5-11H2,(H,22,23)(H,24,25)
InChIKeyGUUFRZQQGAWMMQ-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.26
Rot. Bonds5

About 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid (PubChem CID 135109736) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid
PubChem CID135109736
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(NCC2CC3(CCNCC3)CO2)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4/c20-13-3-1-12(2-4-13)16-15(18(24)25)17(23-27-16)22-10-14-9-19(11-26-14)5-7-21-8-6-19/h1-4,14,21H,5-11H2,(H,22,23)(H,24,25)
InChIKeyGUUFRZQQGAWMMQ-UHFFFAOYSA-N
XLogP3.26
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid (CID 135109736) is 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(NCC2CC3(CCNCC3)CO2)noc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
The InChIKey is GUUFRZQQGAWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c20-13-3-1-12(2-4-13)16-15(18(24)25)17(23-27-16)22-10-14-9-19(11-26-14)5-7-21-8-6-19/h1-4,14,21H,5-11H2,(H,22,23)(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).