7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid

C18H31NO4 — CID 174547248

IUPAC7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid
SMILESCCCCCC(=O)C(=O)C1NCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-6-10-15(20)18(23)17-14(12-13-19-17)9-7-4-5-8-11-16(21)22/h14,17,19H,2-13H2,1H3,(H,21,22)/t14-,17?/m0/s1
InChIKeyTVSJDFWUJLPLGX-MBIQTGHCSA-N
MW325.45 g/mol
LogP3.11
Rot. Bonds13

About 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid

7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid (PubChem CID 174547248) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid
PubChem CID174547248
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid
SMILESCCCCCC(=O)C(=O)C1NCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-6-10-15(20)18(23)17-14(12-13-19-17)9-7-4-5-8-11-16(21)22/h14,17,19H,2-13H2,1H3,(H,21,22)/t14-,17?/m0/s1
InChIKeyTVSJDFWUJLPLGX-MBIQTGHCSA-N
XLogP3.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
tris(decanoic acid);methyl-λ2-stannane
CID 173077159
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
12,13-dioxodocosanoic acid
CID 139775715
chromium;docosanoic acid
CID 88805724
3-propylpyrrolidine-2-carboxylic acid
CID 14482017
piperazine;tetradecanoic acid
CID 54603068
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid (CID 174547248) is 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid is CCCCCC(=O)C(=O)C1NCC[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid?
The InChIKey is TVSJDFWUJLPLGX-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-6-10-15(20)18(23)17-14(12-13-19-17)9-7-4-5-8-11-16(21)22/h14,17,19H,2-13H2,1H3,(H,21,22)/t14-,17?/m0/s1.
What are the key properties of 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid?
7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-2-(2-oxoheptanoyl)pyrrolidin-3-yl]heptanoic acid is sourced from PubChem (CID 174547248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).