methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate

C19H17ClFNO3 — CID 166628777

IUPACmethyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C19H17ClFNO3/c1-25-19(24)17(12-13-6-9-15(21)10-7-13)22-18(23)11-8-14-4-2-3-5-16(14)20/h2-11,17H,12H2,1H3,(H,22,23)/b11-8+/t17-/m0/s1
InChIKeyYPESRSAERAYBLW-YRYLYKBFSA-N
MW361.80 g/mol
LogP3.39
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate

methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 166628777) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID166628777
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Namemethyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C19H17ClFNO3/c1-25-19(24)17(12-13-6-9-15(21)10-7-13)22-18(23)11-8-14-4-2-3-5-16(14)20/h2-11,17H,12H2,1H3,(H,22,23)/b11-8+/t17-/m0/s1
InChIKeyYPESRSAERAYBLW-YRYLYKBFSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate (CID 166628777) is methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is YPESRSAERAYBLW-YRYLYKBFSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c1-25-19(24)17(12-13-6-9-15(21)10-7-13)22-18(23)11-8-14-4-2-3-5-16(14)20/h2-11,17H,12H2,1H3,(H,22,23)/b11-8+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 361.80 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 166628777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).