hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate

C18H30N2O4 — CID 101123348

IUPAChexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate
SMILESCCCCCCOC(=O)CN1CCCCC(N2CCCC2=O)C1=O
InChIInChI=1S/C18H30N2O4/c1-2-3-4-7-13-24-17(22)14-19-11-6-5-9-15(18(19)23)20-12-8-10-16(20)21/h15H,2-14H2,1H3
InChIKeyCZUIXCJEOCCYRH-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.11
Rot. Bonds8

About hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate

hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate (PubChem CID 101123348) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate.

Molecular Properties

Compound Namehexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate
PubChem CID101123348
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Namehexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate
SMILESCCCCCCOC(=O)CN1CCCCC(N2CCCC2=O)C1=O
InChIInChI=1S/C18H30N2O4/c1-2-3-4-7-13-24-17(22)14-19-11-6-5-9-15(18(19)23)20-12-8-10-16(20)21/h15H,2-14H2,1H3
InChIKeyCZUIXCJEOCCYRH-UHFFFAOYSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 104766486
1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
CID 158138432
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
3-ethyl-2-pentyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932621
2-(4-propan-2-yloxybutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009063
1-(hexoxymethyl)azepan-2-one
CID 15346510
2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944410
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522556

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate?
The IUPAC name of hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate (CID 101123348) is hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate.
What is the SMILES notation for hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate?
The canonical SMILES for hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate is CCCCCCOC(=O)CN1CCCCC(N2CCCC2=O)C1=O.
What is the InChIKey of hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate?
The InChIKey is CZUIXCJEOCCYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-2-3-4-7-13-24-17(22)14-19-11-6-5-9-15(18(19)23)20-12-8-10-16(20)21/h15H,2-14H2,1H3.
What are the key properties of hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate?
hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate has a molecular weight of 338.45 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate is sourced from PubChem (CID 101123348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).