(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid

C16H27N3O4 — CID 164689866

IUPAC(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2noc(CC(C)C)n2)C[C@H]1O
InChIInChI=1S/C16H27N3O4/c1-4-5-16(15(21)22)6-7-19(9-12(16)20)10-13-17-14(23-18-13)8-11(2)3/h11-12,20H,4-10H2,1-3H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyLIRVXNBILLRLPO-WBMJQRKESA-N
MW325.41 g/mol
LogP1.71
Rot. Bonds7

About (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 164689866) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID164689866
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2noc(CC(C)C)n2)C[C@H]1O
InChIInChI=1S/C16H27N3O4/c1-4-5-16(15(21)22)6-7-19(9-12(16)20)10-13-17-14(23-18-13)8-11(2)3/h11-12,20H,4-10H2,1-3H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyLIRVXNBILLRLPO-WBMJQRKESA-N
XLogP1.71
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
2-[1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]oxyacetic acid
CID 63904154
3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 55166735
[1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-yl]methanamine
CID 55030802
3-methyl-8-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70750009
2-[1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-3-yl]ethanol
CID 62357687
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
1-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]morpholin-2-yl]ethanamine
CID 81491345
(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 134705270
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978863

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid (CID 164689866) is (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2noc(CC(C)C)n2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is LIRVXNBILLRLPO-WBMJQRKESA-N. The full InChI is InChI=1S/C16H27N3O4/c1-4-5-16(15(21)22)6-7-19(9-12(16)20)10-13-17-14(23-18-13)8-11(2)3/h11-12,20H,4-10H2,1-3H3,(H,21,22)/t12-,16+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164689866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).