(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one

C19H26ClNO3 — CID 170371997

IUPAC(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCCC(CO)C(=O)N1CC2(CCC(c3ccc(Cl)c(OC)c3)C2)C1
InChIInChI=1S/C19H26ClNO3/c1-3-13(10-22)18(23)21-11-19(12-21)7-6-15(9-19)14-4-5-16(20)17(8-14)24-2/h4-5,8,13,15,22H,3,6-7,9-12H2,1-2H3
InChIKeyFEFUZBWYZQWECT-UHFFFAOYSA-N
MW351.87 g/mol
LogP3.46
Rot. Bonds5

About (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one

(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one (PubChem CID 170371997) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
PubChem CID170371997
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCCC(CO)C(=O)N1CC2(CCC(c3ccc(Cl)c(OC)c3)C2)C1
InChIInChI=1S/C19H26ClNO3/c1-3-13(10-22)18(23)21-11-19(12-21)7-6-15(9-19)14-4-5-16(20)17(8-14)24-2/h4-5,8,13,15,22H,3,6-7,9-12H2,1-2H3
InChIKeyFEFUZBWYZQWECT-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The IUPAC name of (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one (CID 170371997) is (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one.
What is the SMILES notation for (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The canonical SMILES for (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one is CCC(CO)C(=O)N1CC2(CCC(c3ccc(Cl)c(OC)c3)C2)C1.
What is the InChIKey of (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The InChIKey is FEFUZBWYZQWECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-3-13(10-22)18(23)21-11-19(12-21)7-6-15(9-19)14-4-5-16(20)17(8-14)24-2/h4-5,8,13,15,22H,3,6-7,9-12H2,1-2H3.
What are the key properties of (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one has a molecular weight of 351.87 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 170371997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).