4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid

C13H23NO4 — CID 154511089

IUPAC4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCN1CC(C(=O)OCC)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-5-6-7-14-9-10(13(17)18-4-2)8-11(14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyHXDGKIXBZIOKHF-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds7

About 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid

4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid (PubChem CID 154511089) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
PubChem CID154511089
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCN1CC(C(=O)OCC)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-5-6-7-14-9-10(13(17)18-4-2)8-11(14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyHXDGKIXBZIOKHF-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butylaziridine-2-carboxylic acid
CID 11643985
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 67718958
1-(4-aminobutyl)pyrrolidine-2,4-dicarboxylic acid
CID 67760725
(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid
CID 170166190
1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid
CID 172783371
ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
CID 152686010
tert-butyl 1-butyl-4-carbamoylpyrrolidine-2-carboxylate
CID 141022390
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate
CID 3762108
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 129391483
1-propylaziridine-2-carboxylic acid
CID 59817296

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid (CID 154511089) is 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid is CCCCCN1CC(C(=O)OCC)CC1C(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is HXDGKIXBZIOKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-5-6-7-14-9-10(13(17)18-4-2)8-11(14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).