3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid

C22H35N3O3 — CID 72863205

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid
SMILESCOc1cccc(N2CCC(N3CC[C@H](N(C)C)[C@H](CCC(=O)O)C3)CC2)c1
InChIInChI=1S/C22H35N3O3/c1-23(2)21-11-14-25(16-17(21)7-8-22(26)27)18-9-12-24(13-10-18)19-5-4-6-20(15-19)28-3/h4-6,15,17-18,21H,7-14,16H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyLMDOACFHQYEYLW-UTKZUKDTSA-N
MW389.54 g/mol
LogP2.78
Rot. Bonds7

About 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid (PubChem CID 72863205) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid
PubChem CID72863205
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid
SMILESCOc1cccc(N2CCC(N3CC[C@H](N(C)C)[C@H](CCC(=O)O)C3)CC2)c1
InChIInChI=1S/C22H35N3O3/c1-23(2)21-11-14-25(16-17(21)7-8-22(26)27)18-9-12-24(13-10-18)19-5-4-6-20(15-19)28-3/h4-6,15,17-18,21H,7-14,16H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
InChIKeyLMDOACFHQYEYLW-UTKZUKDTSA-N
XLogP2.78
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid 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

(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
2-[4-[1-(3-methoxyphenyl)piperidin-4-yl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45206216
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817
1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887732
3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
CID 72860290
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305
N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70776056
[(3S)-3-ethyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]methanol
CID 97140954

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid (CID 72863205) is 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid is COc1cccc(N2CCC(N3CC[C@H](N(C)C)[C@H](CCC(=O)O)C3)CC2)c1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid?
The InChIKey is LMDOACFHQYEYLW-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-23(2)21-11-14-25(16-17(21)7-8-22(26)27)18-9-12-24(13-10-18)19-5-4-6-20(15-19)28-3/h4-6,15,17-18,21H,7-14,16H2,1-3H3,(H,26,27)/t17-,21+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid has a molecular weight of 389.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72863205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).