(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid

C21H26ClN3O4 — CID 156777867

IUPAC(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid
SMILESN[C@@]1(Cc2ccc(Cl)cc2)CCCN(O[C@@H](CC(=O)O)Cc2cccc[n+]2[O-])C1
InChIInChI=1S/C21H26ClN3O4/c22-17-7-5-16(6-8-17)14-21(23)9-3-10-24(15-21)29-19(13-20(26)27)12-18-4-1-2-11-25(18)28/h1-2,4-8,11,19H,3,9-10,12-15,23H2,(H,26,27)/t19-,21-/m1/s1
InChIKeyUCAGMHZEYNVANB-TZIWHRDSSA-N
MW419.91 g/mol
LogP2.33
Rot. Bonds8

About (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid

(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid (PubChem CID 156777867) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid
PubChem CID156777867
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid
SMILESN[C@@]1(Cc2ccc(Cl)cc2)CCCN(O[C@@H](CC(=O)O)Cc2cccc[n+]2[O-])C1
InChIInChI=1S/C21H26ClN3O4/c22-17-7-5-16(6-8-17)14-21(23)9-3-10-24(15-21)29-19(13-20(26)27)12-18-4-1-2-11-25(18)28/h1-2,4-8,11,19H,3,9-10,12-15,23H2,(H,26,27)/t19-,21-/m1/s1
InChIKeyUCAGMHZEYNVANB-TZIWHRDSSA-N
XLogP2.33
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583918
(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
CID 146584322
(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
CID 146584583
methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate
CID 156902921
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584193
(3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584189
tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584431
4-[3-[[2-[(2-amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583917
(3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 156778315
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584082
(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584112

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
The IUPAC name of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid (CID 156777867) is (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
The canonical SMILES for (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid is N[C@@]1(Cc2ccc(Cl)cc2)CCCN(O[C@@H](CC(=O)O)Cc2cccc[n+]2[O-])C1.
What is the InChIKey of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
The InChIKey is UCAGMHZEYNVANB-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c22-17-7-5-16(6-8-17)14-21(23)9-3-10-24(15-21)29-19(13-20(26)27)12-18-4-1-2-11-25(18)28/h1-2,4-8,11,19H,3,9-10,12-15,23H2,(H,26,27)/t19-,21-/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid?
(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid has a molecular weight of 419.91 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid is sourced from PubChem (CID 156777867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).