(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone

C17H22ClNO2 — CID 135101178

IUPAC(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)c1Cl
InChIInChI=1S/C17H22ClNO2/c1-12-5-2-6-13(15(12)18)16(21)19-10-4-9-17(11-19)8-3-7-14(17)20/h2,5-6,14,20H,3-4,7-11H2,1H3/t14-,17+/m1/s1
InChIKeyOYHYTSJQFTYJAG-PBHICJAKSA-N
MW307.82 g/mol
LogP3.42
Rot. Bonds1

About (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone

(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone (PubChem CID 135101178) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
PubChem CID135101178
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)c1Cl
InChIInChI=1S/C17H22ClNO2/c1-12-5-2-6-13(15(12)18)16(21)19-10-4-9-17(11-19)8-3-7-14(17)20/h2,5-6,14,20H,3-4,7-11H2,1H3/t14-,17+/m1/s1
InChIKeyOYHYTSJQFTYJAG-PBHICJAKSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(1-methylindol-3-yl)methanone
CID 164696777
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 135093819
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 135113087
(7-fluoro-3-methyl-1H-indol-2-yl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164696251
1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556545
5-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 163316196
(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135103416
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 164698223
4-(2-chloro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 25269445
(4R,5R)-N-(3,5-dimethylphenyl)-4-hydroxy-7-azaspiro[4.5]decane-7-carboxamide
CID 135113824
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(1H-pyrazol-4-yl)methanone
CID 164688862
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164693392

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone?
The IUPAC name of (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone (CID 135101178) is (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone.
What is the SMILES notation for (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone?
The canonical SMILES for (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone is Cc1cccc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)c1Cl.
What is the InChIKey of (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone?
The InChIKey is OYHYTSJQFTYJAG-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-12-5-2-6-13(15(12)18)16(21)19-10-4-9-17(11-19)8-3-7-14(17)20/h2,5-6,14,20H,3-4,7-11H2,1H3/t14-,17+/m1/s1.
What are the key properties of (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone?
(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone has a molecular weight of 307.82 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone is sourced from PubChem (CID 135101178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).