ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate

C13H17FN2O3 — CID 108898601

IUPACethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-2-19-12(17)6-7-15-13(18)16-9-10-4-3-5-11(14)8-10/h3-5,8H,2,6-7,9H2,1H3,(H2,15,16,18)
InChIKeyAUMKCOWFXQRYCR-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.58
Rot. Bonds6

About ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate

ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate (PubChem CID 108898601) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
PubChem CID108898601
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nameethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-2-19-12(17)6-7-15-13(18)16-9-10-4-3-5-11(14)8-10/h3-5,8H,2,6-7,9H2,1H3,(H2,15,16,18)
InChIKeyAUMKCOWFXQRYCR-UHFFFAOYSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
1-[2-(4-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898570
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108878547
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898465
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
CID 55809428
ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate (CID 108898601) is ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCc1cccc(F)c1.
What is the InChIKey of ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate?
The InChIKey is AUMKCOWFXQRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-19-12(17)6-7-15-13(18)16-9-10-4-3-5-11(14)8-10/h3-5,8H,2,6-7,9H2,1H3,(H2,15,16,18).
What are the key properties of ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate?
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate has a molecular weight of 268.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 108898601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).