methyl 3-formamidopropanoate;methyl propanoate

C9H17NO5 — CID 145171236

IUPACmethyl 3-formamidopropanoate;methyl propanoate
SMILESCCC(=O)OC.COC(=O)CCNC=O
InChIInChI=1S/C5H9NO3.C4H8O2/c1-9-5(8)2-3-6-4-7;1-3-4(5)6-2/h4H,2-3H2,1H3,(H,6,7);3H2,1-2H3
InChIKeySBDQGIILRCTJFM-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.14
Rot. Bonds5

About methyl 3-formamidopropanoate;methyl propanoate

methyl 3-formamidopropanoate;methyl propanoate (PubChem CID 145171236) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-formamidopropanoate;methyl propanoate.

Molecular Properties

Compound Namemethyl 3-formamidopropanoate;methyl propanoate
PubChem CID145171236
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Namemethyl 3-formamidopropanoate;methyl propanoate
SMILESCCC(=O)OC.COC(=O)CCNC=O
InChIInChI=1S/C5H9NO3.C4H8O2/c1-9-5(8)2-3-6-4-7;1-3-4(5)6-2/h4H,2-3H2,1H3,(H,6,7);3H2,1-2H3
InChIKeySBDQGIILRCTJFM-UHFFFAOYSA-N
XLogP-0.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;methyl propanoate
CID 161212628
methyl 3-[(2-formamidoacetyl)amino]propanoate
CID 127519438
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
ethyl 3-aminopropanoate;ethyl 3-formamidopropanoate
CID 19964836
CID 45052167
CID 45052167
lithium;hydride;methyl propanoate
CID 174158387
methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate
CID 134270755
formamidomethyl propanoate
CID 174432270
(methylideneamino) 3-formamidopropanoate
CID 143970323
2-methoxyethyl 2-(3-formamidopropanoylamino)acetate
CID 57278213
methyl 3-(2-methylidenebutylamino)propanoate
CID 66045929

Frequently Asked Questions

What is the IUPAC name of methyl 3-formamidopropanoate;methyl propanoate?
The IUPAC name of methyl 3-formamidopropanoate;methyl propanoate (CID 145171236) is methyl 3-formamidopropanoate;methyl propanoate.
What is the SMILES notation for methyl 3-formamidopropanoate;methyl propanoate?
The canonical SMILES for methyl 3-formamidopropanoate;methyl propanoate is CCC(=O)OC.COC(=O)CCNC=O.
What is the InChIKey of methyl 3-formamidopropanoate;methyl propanoate?
The InChIKey is SBDQGIILRCTJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3.C4H8O2/c1-9-5(8)2-3-6-4-7;1-3-4(5)6-2/h4H,2-3H2,1H3,(H,6,7);3H2,1-2H3.
What are the key properties of methyl 3-formamidopropanoate;methyl propanoate?
methyl 3-formamidopropanoate;methyl propanoate has a molecular weight of 219.24 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formamidopropanoate;methyl propanoate is sourced from PubChem (CID 145171236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).