methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate

C14H16ClNO3 — CID 134967491

IUPACmethyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate
SMILESCOC(=O)[C@@H](C/C=C/c1cccc(Cl)c1)NC(C)=O
InChIInChI=1S/C14H16ClNO3/c1-10(17)16-13(14(18)19-2)8-4-6-11-5-3-7-12(15)9-11/h3-7,9,13H,8H2,1-2H3,(H,16,17)/b6-4+/t13-/m1/s1
InChIKeyCRVWVRRXXLEDLP-DIECRNLCSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds5

About methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate

methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate (PubChem CID 134967491) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate
PubChem CID134967491
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namemethyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate
SMILESCOC(=O)[C@@H](C/C=C/c1cccc(Cl)c1)NC(C)=O
InChIInChI=1S/C14H16ClNO3/c1-10(17)16-13(14(18)19-2)8-4-6-11-5-3-7-12(15)9-11/h3-7,9,13H,8H2,1-2H3,(H,16,17)/b6-4+/t13-/m1/s1
InChIKeyCRVWVRRXXLEDLP-DIECRNLCSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate?
The IUPAC name of methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate (CID 134967491) is methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate?
The canonical SMILES for methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate is COC(=O)[C@@H](C/C=C/c1cccc(Cl)c1)NC(C)=O.
What is the InChIKey of methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate?
The InChIKey is CRVWVRRXXLEDLP-DIECRNLCSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-10(17)16-13(14(18)19-2)8-4-6-11-5-3-7-12(15)9-11/h3-7,9,13H,8H2,1-2H3,(H,16,17)/b6-4+/t13-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate?
methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate has a molecular weight of 281.74 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-acetamido-5-(3-chlorophenyl)pent-4-enoate is sourced from PubChem (CID 134967491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).