ethyl 4-(propan-2-ylamino)butanoate

C9H19NO2 — CID 20811747

IUPACethyl 4-(propan-2-ylamino)butanoate
SMILESCCOC(=O)CCCNC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)6-5-7-10-8(2)3/h8,10H,4-7H2,1-3H3
InChIKeyZDESYVHBWFEARS-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.33
Rot. Bonds6

About ethyl 4-(propan-2-ylamino)butanoate

ethyl 4-(propan-2-ylamino)butanoate (PubChem CID 20811747) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(propan-2-ylamino)butanoate
PubChem CID20811747
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 4-(propan-2-ylamino)butanoate
SMILESCCOC(=O)CCCNC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)6-5-7-10-8(2)3/h8,10H,4-7H2,1-3H3
InChIKeyZDESYVHBWFEARS-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(propan-2-ylamino)butanoate (CID 20811747) is ethyl 4-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(propan-2-ylamino)butanoate is CCOC(=O)CCCNC(C)C.
What is the InChIKey of ethyl 4-(propan-2-ylamino)butanoate?
The InChIKey is ZDESYVHBWFEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-12-9(11)6-5-7-10-8(2)3/h8,10H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(propan-2-ylamino)butanoate?
ethyl 4-(propan-2-ylamino)butanoate has a molecular weight of 173.26 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 20811747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).