2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid

C19H27NO4 — CID 119178022

IUPAC2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
SMILESCc1cccc(OCCCCC(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C19H27NO4/c1-15-5-4-6-17(13-15)24-12-3-2-7-18(21)20-10-8-16(9-11-20)14-19(22)23/h4-6,13,16H,2-3,7-12,14H2,1H3,(H,22,23)
InChIKeyJTFYVIHSVDNVEF-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.26
Rot. Bonds8

About 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid

2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178022) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
PubChem CID119178022
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
SMILESCc1cccc(OCCCCC(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C19H27NO4/c1-15-5-4-6-17(13-15)24-12-3-2-7-18(21)20-10-8-16(9-11-20)14-19(22)23/h4-6,13,16H,2-3,7-12,14H2,1H3,(H,22,23)
InChIKeyJTFYVIHSVDNVEF-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.26
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-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
2-[1-[4-(3-methylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 56813577
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
2-[1-[5-(2,5-dimethylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178451
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 120819975
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid (CID 119178022) is 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid is Cc1cccc(OCCCCC(=O)N2CCC(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is JTFYVIHSVDNVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-15-5-4-6-17(13-15)24-12-3-2-7-18(21)20-10-8-16(9-11-20)14-19(22)23/h4-6,13,16H,2-3,7-12,14H2,1H3,(H,22,23).
What are the key properties of 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid?
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).