[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid

C7H11N3O3 — CID 87563946

IUPAC[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid
SMILESCC(=O)[C@H](NC(=O)O)C(C)C=[N+]=[N-]
InChIInChI=1S/C7H11N3O3/c1-4(3-9-8)6(5(2)11)10-7(12)13/h3-4,6,10H,1-2H3,(H,12,13)/t4?,6-/m1/s1
InChIKeyJQTYRWMENFHZHO-BAFYGKSASA-N
MW185.18 g/mol
LogP0.15
Rot. Bonds4

About [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid

[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid (PubChem CID 87563946) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid
PubChem CID87563946
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid
SMILESCC(=O)[C@H](NC(=O)O)C(C)C=[N+]=[N-]
InChIInChI=1S/C7H11N3O3/c1-4(3-9-8)6(5(2)11)10-7(12)13/h3-4,6,10H,1-2H3,(H,12,13)/t4?,6-/m1/s1
InChIKeyJQTYRWMENFHZHO-BAFYGKSASA-N
XLogP0.15
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid (CID 87563946) is [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid is CC(=O)[C@H](NC(=O)O)C(C)C=[N+]=[N-].
What is the InChIKey of [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid?
The InChIKey is JQTYRWMENFHZHO-BAFYGKSASA-N. The full InChI is InChI=1S/C7H11N3O3/c1-4(3-9-8)6(5(2)11)10-7(12)13/h3-4,6,10H,1-2H3,(H,12,13)/t4?,6-/m1/s1.
What are the key properties of [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid?
[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid has a molecular weight of 185.18 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid is sourced from PubChem (CID 87563946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).