3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid

C13H21N3O2 — CID 97102083

IUPAC3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCn1cncc1CN1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)9-16-6-2-3-11(8-16)4-5-13(17)18/h7,10-11H,2-6,8-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKRSYVEGRHGAZAA-NSHDSACASA-N
MW251.33 g/mol
LogP1.50
Rot. Bonds5

About 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 97102083) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
PubChem CID97102083
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCn1cncc1CN1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)9-16-6-2-3-11(8-16)4-5-13(17)18/h7,10-11H,2-6,8-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKRSYVEGRHGAZAA-NSHDSACASA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]ethanamine
CID 66119014
3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
3-[1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-3-yl]propanoic acid
CID 82892323
3-[1-[(3,5-dichloro-2-pyridinyl)methyl]piperidin-3-yl]propanoic acid
CID 122100925
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
3-[1-(3-hydroxy-3-methylbutyl)piperidin-3-yl]propanoic acid
CID 79356125
3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
CID 74244025
1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
CID 139021653
1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol
CID 66141587

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid (CID 97102083) is 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid is Cn1cncc1CN1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is KRSYVEGRHGAZAA-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-10-14-7-12(15)9-16-6-2-3-11(8-16)4-5-13(17)18/h7,10-11H,2-6,8-9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 97102083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).