(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

C16H13FN2O4 — CID 126568037

IUPAC(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(N/C(=C\c1ccc(F)cn1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H13FN2O4/c17-12-6-7-13(18-9-12)8-14(15(20)21)19-16(22)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,22)(H,20,21)/b14-8-
InChIKeyCOTFHEIQSOCLEQ-ZSOIEALJSA-N
MW316.29 g/mol
LogP2.57
Rot. Bonds5

About (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 126568037) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID126568037
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(N/C(=C\c1ccc(F)cn1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H13FN2O4/c17-12-6-7-13(18-9-12)8-14(15(20)21)19-16(22)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,22)(H,20,21)/b14-8-
InChIKeyCOTFHEIQSOCLEQ-ZSOIEALJSA-N
XLogP2.57
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68604703
(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606579
(Z)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606576
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 71087261
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-chlorocarbamate
CID 2755304

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (CID 126568037) is (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is O=C(N/C(=C\c1ccc(F)cn1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is COTFHEIQSOCLEQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-12-6-7-13(18-9-12)8-14(15(20)21)19-16(22)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,22)(H,20,21)/b14-8-.
What are the key properties of (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 316.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 126568037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).