(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H28N2O4 — CID 95724819

IUPAC(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1cccc(CN2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)c1OC
InChIInChI=1S/C19H28N2O4/c1-20-13-19(11-15(20)18(22)23)7-9-21(10-8-19)12-14-5-4-6-16(24-2)17(14)25-3/h4-6,15H,7-13H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyKRWRBGDPPPWQGW-HNNXBMFYSA-N
MW348.44 g/mol
LogP2.07
Rot. Bonds5

About (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95724819) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95724819
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1cccc(CN2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)c1OC
InChIInChI=1S/C19H28N2O4/c1-20-13-19(11-15(20)18(22)23)7-9-21(10-8-19)12-14-5-4-6-16(24-2)17(14)25-3/h4-6,15H,7-13H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyKRWRBGDPPPWQGW-HNNXBMFYSA-N
XLogP2.07
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(3R)-8-[(2-carboxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724104
(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
9-[(2,3-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70706928
(3R)-8-acetyl-2-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95860695
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727856
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[(2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)piperidine;oxalic acid
CID 2910657

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95724819) is (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COc1cccc(CN2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)c1OC.
What is the InChIKey of (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KRWRBGDPPPWQGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-20-13-19(11-15(20)18(22)23)7-9-21(10-8-19)12-14-5-4-6-16(24-2)17(14)25-3/h4-6,15H,7-13H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95724819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).