2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid

C14H21NO5 — CID 82786592

IUPAC2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C1C2CCCCC21)C(=O)O
InChIInChI=1S/C14H21NO5/c1-20-11(16)7-6-10(14(18)19)15-13(17)12-8-4-2-3-5-9(8)12/h8-10,12H,2-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyVBGPPARKVIZIJT-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.95
Rot. Bonds6

About 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid

2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 82786592) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID82786592
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C1C2CCCCC21)C(=O)O
InChIInChI=1S/C14H21NO5/c1-20-11(16)7-6-10(14(18)19)15-13(17)12-8-4-2-3-5-9(8)12/h8-10,12H,2-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyVBGPPARKVIZIJT-UHFFFAOYSA-N
XLogP0.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-4-hydroxybutanoic acid
CID 107822655
2-[(2-aminocyclohexanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786153
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103870594
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820152
(2R)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107824424
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107143266
(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114005134
(2R)-5-methoxy-2-[(3-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 107824348
5-methoxy-2-[[2-(oxan-2-yl)acetyl]amino]-5-oxopentanoic acid
CID 82787504
(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 114004692

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid (CID 82786592) is 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)C1C2CCCCC21)C(=O)O.
What is the InChIKey of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is VBGPPARKVIZIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-20-11(16)7-6-10(14(18)19)15-13(17)12-8-4-2-3-5-9(8)12/h8-10,12H,2-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid?
2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 283.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).