(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one

C20H29NO2 — CID 170372423

IUPAC(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCCc1ccccc1CC1CC2(C1)CN(C(=O)C(CC)CO)C2
InChIInChI=1S/C20H29NO2/c1-3-16-7-5-6-8-18(16)9-15-10-20(11-15)13-21(14-20)19(23)17(4-2)12-22/h5-8,15,17,22H,3-4,9-14H2,1-2H3
InChIKeyHSNBACWKGOZQII-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.05
Rot. Bonds6

About (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one

(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one (PubChem CID 170372423) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
PubChem CID170372423
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCCc1ccccc1CC1CC2(C1)CN(C(=O)C(CC)CO)C2
InChIInChI=1S/C20H29NO2/c1-3-16-7-5-6-8-18(16)9-15-10-20(11-15)13-21(14-20)19(23)17(4-2)12-22/h5-8,15,17,22H,3-4,9-14H2,1-2H3
InChIKeyHSNBACWKGOZQII-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
The IUPAC name of (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one (CID 170372423) is (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one.
What is the SMILES notation for (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
The canonical SMILES for (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one is CCc1ccccc1CC1CC2(C1)CN(C(=O)C(CC)CO)C2.
What is the InChIKey of (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
The InChIKey is HSNBACWKGOZQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-16-7-5-6-8-18(16)9-15-10-20(11-15)13-21(14-20)19(23)17(4-2)12-22/h5-8,15,17,22H,3-4,9-14H2,1-2H3.
What are the key properties of (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one has a molecular weight of 315.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 170372423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).