(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid

C18H25NO4 — CID 124576583

IUPAC(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)N2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C18H25NO4/c1-14-6-4-8-16(12-14)23-11-3-2-9-17(20)19-10-5-7-15(13-19)18(21)22/h4,6,8,12,15H,2-3,5,7,9-11,13H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyWDSOBQRZWOCIDT-OAHLLOKOSA-N
MW319.40 g/mol
LogP2.87
Rot. Bonds7

About (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid

(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid (PubChem CID 124576583) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
PubChem CID124576583
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)N2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C18H25NO4/c1-14-6-4-8-16(12-14)23-11-3-2-9-17(20)19-10-5-7-15(13-19)18(21)22/h4,6,8,12,15H,2-3,5,7,9-11,13H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyWDSOBQRZWOCIDT-OAHLLOKOSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022
1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975
1-(5-methoxypentanoyl)piperidine-3-carboxylic acid
CID 119167281
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682459
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 120819975
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid (CID 124576583) is (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid is Cc1cccc(OCCCCC(=O)N2CCC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid?
The InChIKey is WDSOBQRZWOCIDT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-14-6-4-8-16(12-14)23-11-3-2-9-17(20)19-10-5-7-15(13-19)18(21)22/h4,6,8,12,15H,2-3,5,7,9-11,13H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid?
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124576583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).