methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C17H15FN2O4 — CID 118470031

IUPACmethyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(F)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H15FN2O4/c1-23-16(21)15(9-14-8-7-13(18)10-19-14)20-17(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)/b15-9-
InChIKeyLGOFPUJGVHAISL-DHDCSXOGSA-N
MW330.32 g/mol
LogP2.66
Rot. Bonds5

About methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 118470031) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID118470031
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Namemethyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(F)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H15FN2O4/c1-23-16(21)15(9-14-8-7-13(18)10-19-14)20-17(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)/b15-9-
InChIKeyLGOFPUJGVHAISL-DHDCSXOGSA-N
XLogP2.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 126568037
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 70929343
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 118470031) is methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C/c1ccc(F)cn1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is LGOFPUJGVHAISL-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-23-16(21)15(9-14-8-7-13(18)10-19-14)20-17(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)/b15-9-.
What are the key properties of methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 330.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 118470031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).