methyl (2-oxoazepan-3-yl)methyl carbonate

C9H15NO4 — CID 139614843

IUPACmethyl (2-oxoazepan-3-yl)methyl carbonate
SMILESCOC(=O)OCC1CCCCNC1=O
InChIInChI=1S/C9H15NO4/c1-13-9(12)14-6-7-4-2-3-5-10-8(7)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyUQDWAHDUZICDNM-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.69
Rot. Bonds2

About methyl (2-oxoazepan-3-yl)methyl carbonate

methyl (2-oxoazepan-3-yl)methyl carbonate (PubChem CID 139614843) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (2-oxoazepan-3-yl)methyl carbonate.

Molecular Properties

Compound Namemethyl (2-oxoazepan-3-yl)methyl carbonate
PubChem CID139614843
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (2-oxoazepan-3-yl)methyl carbonate
SMILESCOC(=O)OCC1CCCCNC1=O
InChIInChI=1S/C9H15NO4/c1-13-9(12)14-6-7-4-2-3-5-10-8(7)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyUQDWAHDUZICDNM-UHFFFAOYSA-N
XLogP0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(methoxymethyl)piperidin-2-one
CID 54226516
3-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 104679704
(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
CID 68951784
3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
CID 104679615
3-(2-hydroxy-3-methylbutyl)azepan-2-one
CID 130495542
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
3-(5-hydroxypentyl)azepan-2-one
CID 104679507
3-(4-amino-3,3-dimethyl-2-oxobutyl)azonan-2-one
CID 70548666
ethyl 2-amino-3-(2-oxopiperidin-3-yl)propanoate;hydrochloride
CID 169257069
ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 19369271
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726

Frequently Asked Questions

What is the IUPAC name of methyl (2-oxoazepan-3-yl)methyl carbonate?
The IUPAC name of methyl (2-oxoazepan-3-yl)methyl carbonate (CID 139614843) is methyl (2-oxoazepan-3-yl)methyl carbonate.
What is the SMILES notation for methyl (2-oxoazepan-3-yl)methyl carbonate?
The canonical SMILES for methyl (2-oxoazepan-3-yl)methyl carbonate is COC(=O)OCC1CCCCNC1=O.
What is the InChIKey of methyl (2-oxoazepan-3-yl)methyl carbonate?
The InChIKey is UQDWAHDUZICDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-13-9(12)14-6-7-4-2-3-5-10-8(7)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of methyl (2-oxoazepan-3-yl)methyl carbonate?
methyl (2-oxoazepan-3-yl)methyl carbonate has a molecular weight of 201.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-oxoazepan-3-yl)methyl carbonate is sourced from PubChem (CID 139614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).