methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate

C14H16FNO4 — CID 13477591

IUPACmethyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CF)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H16FNO4/c1-19-13(17)8-7-12(9-15)16-14(18)20-10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,16,18)/b8-7+/t12-/m0/s1
InChIKeySOBFAJFPZXNZEW-GUOLPTJISA-N
MW281.28 g/mol
LogP1.98
Rot. Bonds6

About methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate

methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate (PubChem CID 13477591) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate
PubChem CID13477591
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namemethyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CF)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H16FNO4/c1-19-13(17)8-7-12(9-15)16-14(18)20-10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,16,18)/b8-7+/t12-/m0/s1
InChIKeySOBFAJFPZXNZEW-GUOLPTJISA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 736104
CID 736104
CID 97743
CID 97743
CID 70832
CID 70832
CID 14366
CID 14366
CID 712434
CID 712434
CID 10262499
CID 10262499
CID 10263004
CID 10263004
CID 71033
CID 71033
CID 13196227
CID 13196227
CID 562279
CID 562279
CID 12783166
CID 12783166
CID 14568365
CID 14568365

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate?
The IUPAC name of methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate (CID 13477591) is methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate?
The canonical SMILES for methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate is COC(=O)/C=C/[C@@H](CF)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate?
The InChIKey is SOBFAJFPZXNZEW-GUOLPTJISA-N. The full InChI is InChI=1S/C14H16FNO4/c1-19-13(17)8-7-12(9-15)16-14(18)20-10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,16,18)/b8-7+/t12-/m0/s1.
What are the key properties of methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate?
methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate has a molecular weight of 281.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-fluoro-4-(phenylmethoxycarbonylamino)pent-2-enoate is sourced from PubChem (CID 13477591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).