(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one

C22H31NO2 — CID 170372985

IUPAC(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCC[C@H](CO)C(=O)N1CC2(CCC(Cc3cccc(C4CC4)c3)C2)C1
InChIInChI=1S/C22H31NO2/c1-2-18(13-24)21(25)23-14-22(15-23)9-8-17(12-22)10-16-4-3-5-20(11-16)19-6-7-19/h3-5,11,17-19,24H,2,6-10,12-15H2,1H3/t17?,18-/m1/s1
InChIKeyDPLKWDCCDAODIG-QRWMCTBCSA-N
MW341.50 g/mol
LogP3.75
Rot. Bonds6

About (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one

(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one (PubChem CID 170372985) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
PubChem CID170372985
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCC[C@H](CO)C(=O)N1CC2(CCC(Cc3cccc(C4CC4)c3)C2)C1
InChIInChI=1S/C22H31NO2/c1-2-18(13-24)21(25)23-14-22(15-23)9-8-17(12-22)10-16-4-3-5-20(11-16)19-6-7-19/h3-5,11,17-19,24H,2,6-10,12-15H2,1H3/t17?,18-/m1/s1
InChIKeyDPLKWDCCDAODIG-QRWMCTBCSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170373269
(2R)-2-(hydroxymethyl)-1-[(6R)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]butan-1-one
CID 170372655
(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170372365
(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170371997
(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170372423
(2R)-1-[3-(3-tert-butylphenyl)-8-azaspiro[4.5]decan-8-yl]-2-(hydroxymethyl)butan-1-one
CID 170371825
methyl N-[(2R)-2-[6-(3-cyclobutylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]butyl]carbamate
CID 175627851
(2R)-1-[7-[(5-cyclopropyl-2-pyridinyl)oxy]-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170374502
(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 164710119
(2R)-2-(hydroxymethyl)-1-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 170374482
(3-hydroxy-3-methylcyclobutyl)-[(6S)-6-[[3-(trifluoromethoxy)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 164710438
(3-cyclopropylphenyl)methanol;ethane;molecular hydrogen
CID 156722104

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The IUPAC name of (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one (CID 170372985) is (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one.
What is the SMILES notation for (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The canonical SMILES for (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one is CC[C@H](CO)C(=O)N1CC2(CCC(Cc3cccc(C4CC4)c3)C2)C1.
What is the InChIKey of (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The InChIKey is DPLKWDCCDAODIG-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H31NO2/c1-2-18(13-24)21(25)23-14-22(15-23)9-8-17(12-22)10-16-4-3-5-20(11-16)19-6-7-19/h3-5,11,17-19,24H,2,6-10,12-15H2,1H3/t17?,18-/m1/s1.
What are the key properties of (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one has a molecular weight of 341.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 170372985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).