butyl 3-amino-2-oxopentanoate

C9H17NO3 — CID 141214207

IUPACbutyl 3-amino-2-oxopentanoate
SMILESCCCCOC(=O)C(=O)C(N)CC
InChIInChI=1S/C9H17NO3/c1-3-5-6-13-9(12)8(11)7(10)4-2/h7H,3-6,10H2,1-2H3
InChIKeyMGOOQVSQBAWRJP-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds6

About butyl 3-amino-2-oxopentanoate

butyl 3-amino-2-oxopentanoate (PubChem CID 141214207) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is butyl 3-amino-2-oxopentanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-oxopentanoate
PubChem CID141214207
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namebutyl 3-amino-2-oxopentanoate
SMILESCCCCOC(=O)C(=O)C(N)CC
InChIInChI=1S/C9H17NO3/c1-3-5-6-13-9(12)8(11)7(10)4-2/h7H,3-6,10H2,1-2H3
InChIKeyMGOOQVSQBAWRJP-UHFFFAOYSA-N
XLogP0.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-oxopentanoate?
The IUPAC name of butyl 3-amino-2-oxopentanoate (CID 141214207) is butyl 3-amino-2-oxopentanoate.
What is the SMILES notation for butyl 3-amino-2-oxopentanoate?
The canonical SMILES for butyl 3-amino-2-oxopentanoate is CCCCOC(=O)C(=O)C(N)CC.
What is the InChIKey of butyl 3-amino-2-oxopentanoate?
The InChIKey is MGOOQVSQBAWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-6-13-9(12)8(11)7(10)4-2/h7H,3-6,10H2,1-2H3.
What are the key properties of butyl 3-amino-2-oxopentanoate?
butyl 3-amino-2-oxopentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-oxopentanoate is sourced from PubChem (CID 141214207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).