methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate

C11H17NO5 — CID 18655027

IUPACmethyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCOCCCN1C(=O)C(C)=O
InChIInChI=1S/C11H17NO5/c1-8(13)10(14)12-5-3-6-17-7-4-9(12)11(15)16-2/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyIXKUPTBCNCVFCM-VIFPVBQESA-N
MW243.26 g/mol
LogP-0.24
Rot. Bonds2

About methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate

methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate (PubChem CID 18655027) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate
PubChem CID18655027
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCOCCCN1C(=O)C(C)=O
InChIInChI=1S/C11H17NO5/c1-8(13)10(14)12-5-3-6-17-7-4-9(12)11(15)16-2/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyIXKUPTBCNCVFCM-VIFPVBQESA-N
XLogP-0.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(morpholin-4-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 110189646
1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 62385917
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
methyl 1-[6-(oxan-4-yloxy)pyridine-3-carbonyl]piperidine-2-carboxylate
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methyl 1-methylpyrrolidine-2-carboxylate
CID 529062

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate?
The IUPAC name of methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate (CID 18655027) is methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate.
What is the SMILES notation for methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate?
The canonical SMILES for methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate is COC(=O)[C@@H]1CCOCCCN1C(=O)C(C)=O.
What is the InChIKey of methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate?
The InChIKey is IXKUPTBCNCVFCM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO5/c1-8(13)10(14)12-5-3-6-17-7-4-9(12)11(15)16-2/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate?
methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate has a molecular weight of 243.26 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-(2-oxopropanoyl)-1,5-oxazocane-4-carboxylate is sourced from PubChem (CID 18655027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).