7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid

C11H19NO3S — CID 168709291

IUPAC7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCN1CC(S)CC1=O
InChIInChI=1S/C11H19NO3S/c13-10-7-9(16)8-12(10)6-4-2-1-3-5-11(14)15/h9,16H,1-8H2,(H,14,15)
InChIKeyZQCIZNBGXIYYQY-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.55
Rot. Bonds7

About 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid

7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid (PubChem CID 168709291) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
PubChem CID168709291
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCN1CC(S)CC1=O
InChIInChI=1S/C11H19NO3S/c13-10-7-9(16)8-12(10)6-4-2-1-3-5-11(14)15/h9,16H,1-8H2,(H,14,15)
InChIKeyZQCIZNBGXIYYQY-UHFFFAOYSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168663010
5-(4-amino-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168700114
7-(4-carbamoyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168697198
7-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168714799
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708199
1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708160
(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707868
4-methyl-1-(9-sulfanylnonyl)pyrrolidin-2-one
CID 105344613
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709349

Frequently Asked Questions

What is the IUPAC name of 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid?
The IUPAC name of 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid (CID 168709291) is 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid.
What is the SMILES notation for 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid?
The canonical SMILES for 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid is O=C(O)CCCCCCN1CC(S)CC1=O.
What is the InChIKey of 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid?
The InChIKey is ZQCIZNBGXIYYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c13-10-7-9(16)8-12(10)6-4-2-1-3-5-11(14)15/h9,16H,1-8H2,(H,14,15).
What are the key properties of 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid?
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid is sourced from PubChem (CID 168709291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).