ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate

C9H15ClN2O4 — CID 61498837

IUPACethyl 2-(2-chloropropanoylcarbamoylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)NC(=O)C(C)Cl
InChIInChI=1S/C9H15ClN2O4/c1-4-16-8(14)6(3)11-9(15)12-7(13)5(2)10/h5-6H,4H2,1-3H3,(H2,11,12,13,15)
InChIKeyOYKWJECIVGCOHQ-UHFFFAOYSA-N
MW250.68 g/mol
LogP0.39
Rot. Bonds4

About ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate

ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate (PubChem CID 61498837) has the molecular formula C9H15ClN2O4 and a molecular weight of 250.68 g/mol. Its IUPAC name is ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloropropanoylcarbamoylamino)propanoate
PubChem CID61498837
Molecular FormulaC9H15ClN2O4
Molecular Weight250.68 g/mol
Exact Mass250.07
IUPAC Nameethyl 2-(2-chloropropanoylcarbamoylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)NC(=O)C(C)Cl
InChIInChI=1S/C9H15ClN2O4/c1-4-16-8(14)6(3)11-9(15)12-7(13)5(2)10/h5-6H,4H2,1-3H3,(H2,11,12,13,15)
InChIKeyOYKWJECIVGCOHQ-UHFFFAOYSA-N
XLogP0.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 61499075
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate
CID 43328963
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate
CID 140606099
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 47069930
ethyl 2-(cyclohexylcarbamoylamino)propanoate
CID 54959999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate?
The IUPAC name of ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate (CID 61498837) is ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate.
What is the SMILES notation for ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate?
The canonical SMILES for ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate is CCOC(=O)C(C)NC(=O)NC(=O)C(C)Cl.
What is the InChIKey of ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate?
The InChIKey is OYKWJECIVGCOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O4/c1-4-16-8(14)6(3)11-9(15)12-7(13)5(2)10/h5-6H,4H2,1-3H3,(H2,11,12,13,15).
What are the key properties of ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate?
ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate has a molecular weight of 250.68 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate is sourced from PubChem (CID 61498837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).