(4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one

C14H27NO2 — CID 59098287

IUPAC(4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCCOCCC(C)C[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C14H27NO2/c1-5-17-7-6-12(4)8-13-9-14(16)15(10-13)11(2)3/h11-13H,5-10H2,1-4H3/t12?,13-/m0/s1
InChIKeyZKMJLISSOXLNTK-ABLWVSNPSA-N
MW241.37 g/mol
LogP2.70
Rot. Bonds7

About (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one

(4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one (PubChem CID 59098287) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
PubChem CID59098287
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCCOCCC(C)C[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C14H27NO2/c1-5-17-7-6-12(4)8-13-9-14(16)15(10-13)11(2)3/h11-13H,5-10H2,1-4H3/t12?,13-/m0/s1
InChIKeyZKMJLISSOXLNTK-ABLWVSNPSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 10755571
ethyl (1R)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 135041419
Methyl 2-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 164683858
4-(4-Methoxy-2-methylbutyl)pyrrolidin-2-one
CID 21888353
Methyl 4-[(2-oxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 23062568
(4S)-4-(4-methoxy-2-methylbutyl)pyrrolidin-2-one
CID 54273949
Methyl 2-ethyl-6-methyl-4-(2-oxopyrrolidin-1-yl)octanoate
CID 54491033
(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
CID 59099732
(4S)-4-(4-hydroxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
CID 59109334
(4S)-4-(3-methoxy-2-methylpropyl)-1-propan-2-ylpyrrolidin-2-one
CID 59109340
trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 68977191
trans-2-(4-Methyl-2-oxo-pyrrolidin-1-yl)-cyclohexanecarboxylic acid ethyl ester
CID 68977194

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one (CID 59098287) is (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one is CCOCCC(C)C[C@H]1CC(=O)N(C(C)C)C1.
What is the InChIKey of (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is ZKMJLISSOXLNTK-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-17-7-6-12(4)8-13-9-14(16)15(10-13)11(2)3/h11-13H,5-10H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
(4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 241.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 59098287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).