(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid

C16H23NO3 — CID 135107489

IUPAC(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(CCCCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C16H23NO3/c18-15-9-11-17(12-14(15)16(19)20)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8-12H2,(H,19,20)/t14-,15+/m0/s1
InChIKeyUAGXOZFVPFNDMH-LSDHHAIUSA-N
MW277.36 g/mol
LogP1.78
Rot. Bonds6

About (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid

(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid (PubChem CID 135107489) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
PubChem CID135107489
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(CCCCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C16H23NO3/c18-15-9-11-17(12-14(15)16(19)20)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8-12H2,(H,19,20)/t14-,15+/m0/s1
InChIKeyUAGXOZFVPFNDMH-LSDHHAIUSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135099672
N'-hydroxy-1-(4-phenylbutyl)piperidine-3-carboximidamide
CID 114333754

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid (CID 135107489) is (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CN(CCCCc2ccccc2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
The InChIKey is UAGXOZFVPFNDMH-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15-9-11-17(12-14(15)16(19)20)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8-12H2,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 135107489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).