(ethoxycarbonylamino)methyl propanoate

C7H13NO4 — CID 59946454

IUPAC(ethoxycarbonylamino)methyl propanoate
SMILESCCOC(=O)NCOC(=O)CC
InChIInChI=1S/C7H13NO4/c1-3-6(9)12-5-8-7(10)11-4-2/h3-5H2,1-2H3,(H,8,10)
InChIKeyPEXSPNLSFJONON-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.64
Rot. Bonds4

About (ethoxycarbonylamino)methyl propanoate

(ethoxycarbonylamino)methyl propanoate (PubChem CID 59946454) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (ethoxycarbonylamino)methyl propanoate.

Molecular Properties

Compound Name(ethoxycarbonylamino)methyl propanoate
PubChem CID59946454
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(ethoxycarbonylamino)methyl propanoate
SMILESCCOC(=O)NCOC(=O)CC
InChIInChI=1S/C7H13NO4/c1-3-6(9)12-5-8-7(10)11-4-2/h3-5H2,1-2H3,(H,8,10)
InChIKeyPEXSPNLSFJONON-UHFFFAOYSA-N
XLogP0.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (ethoxycarbonylamino)methyl propanoate?
The IUPAC name of (ethoxycarbonylamino)methyl propanoate (CID 59946454) is (ethoxycarbonylamino)methyl propanoate.
What is the SMILES notation for (ethoxycarbonylamino)methyl propanoate?
The canonical SMILES for (ethoxycarbonylamino)methyl propanoate is CCOC(=O)NCOC(=O)CC.
What is the InChIKey of (ethoxycarbonylamino)methyl propanoate?
The InChIKey is PEXSPNLSFJONON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-6(9)12-5-8-7(10)11-4-2/h3-5H2,1-2H3,(H,8,10).
What are the key properties of (ethoxycarbonylamino)methyl propanoate?
(ethoxycarbonylamino)methyl propanoate has a molecular weight of 175.18 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (ethoxycarbonylamino)methyl propanoate is sourced from PubChem (CID 59946454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).