(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate

C12H19NO4 — CID 142645249

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
SMILESCCCCCC(=O)OCC1CN2C(=O)CC2O1
InChIInChI=1S/C12H19NO4/c1-2-3-4-5-12(15)16-8-9-7-13-10(14)6-11(13)17-9/h9,11H,2-8H2,1H3
InChIKeyBNFZXVPXHJHYCK-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.07
Rot. Bonds6

About (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate (PubChem CID 142645249) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
PubChem CID142645249
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
SMILESCCCCCC(=O)OCC1CN2C(=O)CC2O1
InChIInChI=1S/C12H19NO4/c1-2-3-4-5-12(15)16-8-9-7-13-10(14)6-11(13)17-9/h9,11H,2-8H2,1H3
InChIKeyBNFZXVPXHJHYCK-UHFFFAOYSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.07
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

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl decanoate
CID 142645253
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
[(2R)-4-oxooxetan-2-yl]methyl butanoate
CID 131862213
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cycloheptylmethyl hexanoate
CID 54549126
cyclobutylmethyl octanoate
CID 176885511
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654

Frequently Asked Questions

What is the IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate (CID 142645249) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate is CCCCCC(=O)OCC1CN2C(=O)CC2O1.
What is the InChIKey of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate?
The InChIKey is BNFZXVPXHJHYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-5-12(15)16-8-9-7-13-10(14)6-11(13)17-9/h9,11H,2-8H2,1H3.
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate has a molecular weight of 241.29 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate is sourced from PubChem (CID 142645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).