methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate

C10H11NO3 — CID 177466741

IUPACmethyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate
SMILESCOC(=O)CCNC(=O)C1=C=CC=C1
InChIInChI=1S/C10H11NO3/c1-14-9(12)6-7-11-10(13)8-4-2-3-5-8/h2-4H,6-7H2,1H3,(H,11,13)
InChIKeyZALBIFFQGOXZSW-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.32
Rot. Bonds4

About methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate

methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate (PubChem CID 177466741) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate
PubChem CID177466741
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate
SMILESCOC(=O)CCNC(=O)C1=C=CC=C1
InChIInChI=1S/C10H11NO3/c1-14-9(12)6-7-11-10(13)8-4-2-3-5-8/h2-4H,6-7H2,1H3,(H,11,13)
InChIKeyZALBIFFQGOXZSW-UHFFFAOYSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate?
The IUPAC name of methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate (CID 177466741) is methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate is COC(=O)CCNC(=O)C1=C=CC=C1.
What is the InChIKey of methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate?
The InChIKey is ZALBIFFQGOXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-9(12)6-7-11-10(13)8-4-2-3-5-8/h2-4H,6-7H2,1H3,(H,11,13).
What are the key properties of methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate?
methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate has a molecular weight of 193.20 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopenta-1,2,4-triene-1-carbonylamino)propanoate is sourced from PubChem (CID 177466741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).