3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C21H37N5O2 — CID 133132462

IUPAC3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C21H37N5O2/c1-21(2,3)19-13-17(22-23-19)15-25-8-7-18(16(14-25)5-6-20(27)28)26-11-9-24(4)10-12-26/h13,16,18H,5-12,14-15H2,1-4H3,(H,22,23)(H,27,28)/t16-,18+/m0/s1
InChIKeyMJKYFTYVEJVCPP-FUHWJXTLSA-N
MW391.56 g/mol
LogP2.01
Rot. Bonds6

About 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133132462) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID133132462
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C21H37N5O2/c1-21(2,3)19-13-17(22-23-19)15-25-8-7-18(16(14-25)5-6-20(27)28)26-11-9-24(4)10-12-26/h13,16,18H,5-12,14-15H2,1-4H3,(H,22,23)(H,27,28)/t16-,18+/m0/s1
InChIKeyMJKYFTYVEJVCPP-FUHWJXTLSA-N
XLogP2.01
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
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-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133135047
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-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72882356
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
CID 133133054
3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid
CID 133117436
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614
3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 156606354
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
CID 72854497

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133132462) is 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@@H]2CCN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is MJKYFTYVEJVCPP-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-21(2,3)19-13-17(22-23-19)15-25-8-7-18(16(14-25)5-6-20(27)28)26-11-9-24(4)10-12-26/h13,16,18H,5-12,14-15H2,1-4H3,(H,22,23)(H,27,28)/t16-,18+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 391.56 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133132462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).