methyl 3-(acetyloxycarbonylamino)propanoate

C7H11NO5 — CID 174888449

IUPACmethyl 3-(acetyloxycarbonylamino)propanoate
SMILESCOC(=O)CCNC(=O)OC(C)=O
InChIInChI=1S/C7H11NO5/c1-5(9)13-7(11)8-4-3-6(10)12-2/h3-4H2,1-2H3,(H,8,11)
InChIKeyWNDANPHLWBBNLU-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.18
Rot. Bonds3

About methyl 3-(acetyloxycarbonylamino)propanoate

methyl 3-(acetyloxycarbonylamino)propanoate (PubChem CID 174888449) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is methyl 3-(acetyloxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(acetyloxycarbonylamino)propanoate
PubChem CID174888449
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namemethyl 3-(acetyloxycarbonylamino)propanoate
SMILESCOC(=O)CCNC(=O)OC(C)=O
InChIInChI=1S/C7H11NO5/c1-5(9)13-7(11)8-4-3-6(10)12-2/h3-4H2,1-2H3,(H,8,11)
InChIKeyWNDANPHLWBBNLU-UHFFFAOYSA-N
XLogP-0.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 6-(methoxycarbonylamino)-4-oxohexanoate
CID 58422080
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-(prop-2-ynoylamino)propanoate
CID 61294653
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
2-methoxyethyl 3-(methoxycarbonylamino)propanoate
CID 71878122

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetyloxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(acetyloxycarbonylamino)propanoate (CID 174888449) is methyl 3-(acetyloxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(acetyloxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(acetyloxycarbonylamino)propanoate is COC(=O)CCNC(=O)OC(C)=O.
What is the InChIKey of methyl 3-(acetyloxycarbonylamino)propanoate?
The InChIKey is WNDANPHLWBBNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-5(9)13-7(11)8-4-3-6(10)12-2/h3-4H2,1-2H3,(H,8,11).
What are the key properties of methyl 3-(acetyloxycarbonylamino)propanoate?
methyl 3-(acetyloxycarbonylamino)propanoate has a molecular weight of 189.17 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(acetyloxycarbonylamino)propanoate is sourced from PubChem (CID 174888449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).