[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate

C33H63N3O5 — CID 139843307

IUPAC[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCN2CCCC2)CCCCO1
InChIInChI=1S/C33H63N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-34-31(37)39-29-33(22-17-21-28-41-33)30-40-32(38)35-24-27-36-25-19-20-26-36/h2-30H2,1H3,(H,34,37)(H,35,38)
InChIKeyTVGGOGYFIMXCFR-UHFFFAOYSA-N
MW581.88 g/mol
LogP7.74
Rot. Bonds24

About [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate

[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate (PubChem CID 139843307) has the molecular formula C33H63N3O5 and a molecular weight of 581.88 g/mol. Its IUPAC name is [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
PubChem CID139843307
Molecular FormulaC33H63N3O5
Molecular Weight581.88 g/mol
Exact Mass581.48
IUPAC Name[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCN2CCCC2)CCCCO1
InChIInChI=1S/C33H63N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-34-31(37)39-29-33(22-17-21-28-41-33)30-40-32(38)35-24-27-36-25-19-20-26-36/h2-30H2,1H3,(H,34,37)(H,35,38)
InChIKeyTVGGOGYFIMXCFR-UHFFFAOYSA-N
XLogP7.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843301
[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 139843291
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
CID 139843302
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
CID 67492149
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296

Frequently Asked Questions

What is the IUPAC name of [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate (CID 139843307) is [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCN2CCCC2)CCCCO1.
What is the InChIKey of [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
The InChIKey is TVGGOGYFIMXCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-34-31(37)39-29-33(22-17-21-28-41-33)30-40-32(38)35-24-27-36-25-19-20-26-36/h2-30H2,1H3,(H,34,37)(H,35,38).
What are the key properties of [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 581.88 g/mol, XLogP of 7.74, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 139843307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).