ethyl 2-(butoxycarbonylamino)pentanoate

C12H23NO4 — CID 91725972

IUPACethyl 2-(butoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)NC(CCC)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-7-9-17-12(15)13-10(8-5-2)11(14)16-6-3/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyNLKNCZZOOBSECJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.24
Rot. Bonds8

About ethyl 2-(butoxycarbonylamino)pentanoate

ethyl 2-(butoxycarbonylamino)pentanoate (PubChem CID 91725972) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-(butoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(butoxycarbonylamino)pentanoate
PubChem CID91725972
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 2-(butoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)NC(CCC)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-7-9-17-12(15)13-10(8-5-2)11(14)16-6-3/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyNLKNCZZOOBSECJ-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(butoxycarbonylamino)pentanoate?
The IUPAC name of ethyl 2-(butoxycarbonylamino)pentanoate (CID 91725972) is ethyl 2-(butoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl 2-(butoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl 2-(butoxycarbonylamino)pentanoate is CCCCOC(=O)NC(CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(butoxycarbonylamino)pentanoate?
The InChIKey is NLKNCZZOOBSECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-7-9-17-12(15)13-10(8-5-2)11(14)16-6-3/h10H,4-9H2,1-3H3,(H,13,15).
What are the key properties of ethyl 2-(butoxycarbonylamino)pentanoate?
ethyl 2-(butoxycarbonylamino)pentanoate has a molecular weight of 245.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxycarbonylamino)pentanoate is sourced from PubChem (CID 91725972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).