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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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).