3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid

C18H32N4O2 — CID 133117436

IUPAC3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid
SMILESCC(C)Cc1cc(CN2CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C2)[nH]n1
InChIInChI=1S/C18H32N4O2/c1-13(2)9-15-10-16(20-19-15)12-22-8-7-17(21(3)4)14(11-22)5-6-18(23)24/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,19,20)(H,23,24)/t14-,17+/m0/s1
InChIKeyDKPNAKUKZDOAJX-WMLDXEAASA-N
MW336.48 g/mol
LogP2.23
Rot. Bonds8

About 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid (PubChem CID 133117436) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid
PubChem CID133117436
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid
SMILESCC(C)Cc1cc(CN2CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C2)[nH]n1
InChIInChI=1S/C18H32N4O2/c1-13(2)9-15-10-16(20-19-15)12-22-8-7-17(21(3)4)14(11-22)5-6-18(23)24/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,19,20)(H,23,24)/t14-,17+/m0/s1
InChIKeyDKPNAKUKZDOAJX-WMLDXEAASA-N
XLogP2.23
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
[(3R)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42595073
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
1-[1-[1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888515
3-[1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 26396266
2-[(2R)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 51906736
3-methyl-N-[2-[1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-4-yl]pyrazol-3-yl]butanamide
CID 42596631
(5-fluoro-2-methoxyphenyl)-[(3S)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]methanone
CID 42591548
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 72857032

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid (CID 133117436) is 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid is CC(C)Cc1cc(CN2CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C2)[nH]n1.
What is the InChIKey of 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid?
The InChIKey is DKPNAKUKZDOAJX-WMLDXEAASA-N. The full InChI is InChI=1S/C18H32N4O2/c1-13(2)9-15-10-16(20-19-15)12-22-8-7-17(21(3)4)14(11-22)5-6-18(23)24/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,19,20)(H,23,24)/t14-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid?
3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid has a molecular weight of 336.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(dimethylamino)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133117436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).