(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate

C30H57NO4 — CID 176905476

IUPAC(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)C1CCCN1
InChIInChI=1S/C30H57NO4/c1-3-5-7-9-12-16-21-27(22-17-13-10-8-6-4-2)35-29(32)24-18-14-11-15-19-26-34-30(33)28-23-20-25-31-28/h27-28,31H,3-26H2,1-2H3
InChIKeySTMYNORVIPXHSF-UHFFFAOYSA-N
MW495.79 g/mol
LogP8.04
Rot. Bonds24

About (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate (PubChem CID 176905476) has the molecular formula C30H57NO4 and a molecular weight of 495.79 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
PubChem CID176905476
Molecular FormulaC30H57NO4
Molecular Weight495.79 g/mol
Exact Mass495.43
IUPAC Name(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)C1CCCN1
InChIInChI=1S/C30H57NO4/c1-3-5-7-9-12-16-21-27(22-17-13-10-8-6-4-2)35-29(32)24-18-14-11-15-19-26-34-30(33)28-23-20-25-31-28/h27-28,31H,3-26H2,1-2H3
InChIKeySTMYNORVIPXHSF-UHFFFAOYSA-N
XLogP8.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl pyrrolidine-2-carboxylate
CID 14777077
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
CID 175933580
[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate
CID 125471378
octyl (2R)-piperidine-2-carboxylate
CID 11096763
tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
hexyl azocane-2-carboxylate
CID 114239843
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane
CID 169203884
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
butyl (2S)-piperidine-2-carboxylate
CID 54130362

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate?
The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate (CID 176905476) is (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate.
What is the SMILES notation for (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate?
The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)C1CCCN1.
What is the InChIKey of (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate?
The InChIKey is STMYNORVIPXHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO4/c1-3-5-7-9-12-16-21-27(22-17-13-10-8-6-4-2)35-29(32)24-18-14-11-15-19-26-34-30(33)28-23-20-25-31-28/h27-28,31H,3-26H2,1-2H3.
What are the key properties of (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate?
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate has a molecular weight of 495.79 g/mol, XLogP of 8.04, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate is sourced from PubChem (CID 176905476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).