3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C18H29N3O3 — CID 72868842

IUPAC3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(Cc3ccoc3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C18H29N3O3/c1-19-7-9-21(10-8-19)17-4-6-20(12-15-5-11-24-14-15)13-16(17)2-3-18(22)23/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyLGVKPLFTDQGZGY-SJORKVTESA-N
MW335.45 g/mol
LogP1.58
Rot. Bonds6

About 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72868842) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72868842
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(Cc3ccoc3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C18H29N3O3/c1-19-7-9-21(10-8-19)17-4-6-20(12-15-5-11-24-14-15)13-16(17)2-3-18(22)23/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyLGVKPLFTDQGZGY-SJORKVTESA-N
XLogP1.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133122529
3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133111351
3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133135047
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-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72909440
1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone
CID 72842287
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
CID 133128240
(3R,4R)-1-(furan-3-ylmethyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29085357
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72868842) is 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(Cc3ccoc3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is LGVKPLFTDQGZGY-SJORKVTESA-N. The full InChI is InChI=1S/C18H29N3O3/c1-19-7-9-21(10-8-19)17-4-6-20(12-15-5-11-24-14-15)13-16(17)2-3-18(22)23/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 335.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72868842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).