ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate

C19H20FNO4 — CID 20759035

IUPACethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)OCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C19H20FNO4/c1-2-24-18(22)12-17(15-9-6-10-16(20)11-15)21-19(23)25-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13H2,1H3,(H,21,23)
InChIKeySSSUPLVUYSWTCF-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.75
Rot. Bonds7

About ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate

ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 20759035) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID20759035
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Nameethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)OCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C19H20FNO4/c1-2-24-18(22)12-17(15-9-6-10-16(20)11-15)21-19(23)25-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13H2,1H3,(H,21,23)
InChIKeySSSUPLVUYSWTCF-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mdl 201053
CID 122019
Benzyloxycarbonyl-L-phenylalanine
CID 70878
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Z-FA-Fmk
CID 5311161
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
Benzyl 1-phenylethylcarbamate
CID 9837961
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate (CID 20759035) is ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)CC(NC(=O)OCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SSSUPLVUYSWTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-2-24-18(22)12-17(15-9-6-10-16(20)11-15)21-19(23)25-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13H2,1H3,(H,21,23).
What are the key properties of ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 345.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 20759035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).