7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid

C20H31NO4S — CID 58804827

IUPAC7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccs1
InChIInChI=1S/C20H31NO4S/c22-17(15-18-8-6-14-26-18)12-11-16-7-5-9-19(23)21(16)13-4-2-1-3-10-20(24)25/h6,8,14,16-17,22H,1-5,7,9-13,15H2,(H,24,25)/t16-,17?/m1/s1
InChIKeyYJOQFGHSXWGTNB-TZHYSIJRSA-N
MW381.54 g/mol
LogP3.85
Rot. Bonds12

About 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 58804827) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID58804827
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccs1
InChIInChI=1S/C20H31NO4S/c22-17(15-18-8-6-14-26-18)12-11-16-7-5-9-19(23)21(16)13-4-2-1-3-10-20(24)25/h6,8,14,16-17,22H,1-5,7,9-13,15H2,(H,24,25)/t16-,17?/m1/s1
InChIKeyYJOQFGHSXWGTNB-TZHYSIJRSA-N
XLogP3.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-(4-hydroxy-5-thiophen-2-ylpentyl)-4-oxoazetidin-1-yl]heptanoic acid
CID 58751504
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804803
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 67317839
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid (CID 58804827) is 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccs1.
What is the InChIKey of 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is YJOQFGHSXWGTNB-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H31NO4S/c22-17(15-18-8-6-14-26-18)12-11-16-7-5-9-19(23)21(16)13-4-2-1-3-10-20(24)25/h6,8,14,16-17,22H,1-5,7,9-13,15H2,(H,24,25)/t16-,17?/m1/s1.
What are the key properties of 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 381.54 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 58804827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).