ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate

C15H27NO3 — CID 135020757

IUPACethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
SMILESCCCCCN1C[C@@H](CCC)[C@H](C(=O)OCC)C1=O
InChIInChI=1S/C15H27NO3/c1-4-7-8-10-16-11-12(9-5-2)13(14(16)17)15(18)19-6-3/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyIFXKISMDYYSTRC-OLZOCXBDSA-N
MW269.38 g/mol
LogP2.61
Rot. Bonds8

About ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate

ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate (PubChem CID 135020757) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
PubChem CID135020757
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
SMILESCCCCCN1C[C@@H](CCC)[C@H](C(=O)OCC)C1=O
InChIInChI=1S/C15H27NO3/c1-4-7-8-10-16-11-12(9-5-2)13(14(16)17)15(18)19-6-3/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyIFXKISMDYYSTRC-OLZOCXBDSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 34175728
ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
CID 7462628
ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
CID 71394059
ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 92529908
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
CID 175566850
diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate
CID 102224324
ethyl 2-[(4R)-2-oxo-4-pentylpyrrolidin-1-yl]acetate
CID 68572704
ethyl 2,4-dioxo-1-propylpyrrolidine-3-carboxylate
CID 14074904
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate
CID 10063221

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate (CID 135020757) is ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate is CCCCCN1C[C@@H](CCC)[C@H](C(=O)OCC)C1=O.
What is the InChIKey of ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate?
The InChIKey is IFXKISMDYYSTRC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-7-8-10-16-11-12(9-5-2)13(14(16)17)15(18)19-6-3/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate?
ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 135020757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).