ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate

C23H43NO5 — CID 13176849

IUPACethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate
SMILESCCCCCCC(C)(O)CC(=O)N1CCC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C23H43NO5/c1-4-6-7-12-16-23(3,28)18-21(26)24-17-15-20(25)19(24)13-10-8-9-11-14-22(27)29-5-2/h19-20,25,28H,4-18H2,1-3H3
InChIKeyNQTJFMXJRHLZAE-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.96
Rot. Bonds15

About ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate

ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate (PubChem CID 13176849) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate
PubChem CID13176849
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Nameethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate
SMILESCCCCCCC(C)(O)CC(=O)N1CCC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C23H43NO5/c1-4-6-7-12-16-23(3,28)18-21(26)24-17-15-20(25)19(24)13-10-8-9-11-14-22(27)29-5-2/h19-20,25,28H,4-18H2,1-3H3
InChIKeyNQTJFMXJRHLZAE-UHFFFAOYSA-N
XLogP3.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tumonoic Acid F
CID 25058103
(4S)-3-[(2S,3R)-3-hydroxy-2-methylnonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49847057
(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
CID 25111591
(2S)-1-[(2S,3S,4S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid
CID 162910278
Tert-butyl 3-hydroxy-2-(2-methylpropyl)-5-oxopyrrolidine-1-carboxylate
CID 13852081
tert-butyl (2R,3S)-3-hydroxy-2-(2-methylpropyl)-5-oxopyrrolidine-1-carboxylate
CID 10934133
(4S)-3-[(3S)-3-hydroxydecanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101022515
(4S)-3-[(2R,3R,4S)-3-hydroxy-2,4,6-trimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102573005
(4S,5S)-4-hydroxy-5-isobutyl-1-t-butoxycarbonyl-2-pyrrolidinone
CID 10901277
2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]acetic acid
CID 11002755
Diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate
CID 13176846
Ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate
CID 13176847

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate (CID 13176849) is ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate is CCCCCCC(C)(O)CC(=O)N1CCC(O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
The InChIKey is NQTJFMXJRHLZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-4-6-7-12-16-23(3,28)18-21(26)24-17-15-20(25)19(24)13-10-8-9-11-14-22(27)29-5-2/h19-20,25,28H,4-18H2,1-3H3.
What are the key properties of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate has a molecular weight of 413.60 g/mol, XLogP of 3.96, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 13176849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).