3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C18H30N4O3 — CID 133111351

IUPAC3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1cc(CN2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)on1
InChIInChI=1S/C18H30N4O3/c1-14-11-16(25-19-14)13-21-6-5-17(15(12-21)3-4-18(23)24)22-9-7-20(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyKGPNGKNNFSPTKC-DOTOQJQBSA-N
MW350.46 g/mol
LogP1.29
Rot. Bonds6

About 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133111351) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID133111351
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1cc(CN2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)on1
InChIInChI=1S/C18H30N4O3/c1-14-11-16(25-19-14)13-21-6-5-17(15(12-21)3-4-18(23)24)22-9-7-20(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyKGPNGKNNFSPTKC-DOTOQJQBSA-N
XLogP1.29
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133130968
3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72882356
3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133122529
3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133135047
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991
3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72853049
1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98787428
3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72909440
[4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]methanamine
CID 114961443

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133111351) is 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1cc(CN2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)on1.
What is the InChIKey of 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is KGPNGKNNFSPTKC-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-14-11-16(25-19-14)13-21-6-5-17(15(12-21)3-4-18(23)24)22-9-7-20(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 350.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133111351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).