2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid

C14H15FN2O6 — CID 69210901

IUPAC2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H15FN2O6/c1-3-8(2)23-14(20)10(13(18)19)7-16-9-4-5-11(15)12(6-9)17(21)22/h4-8,16H,3H2,1-2H3,(H,18,19)
InChIKeyCERGUYAQGIERBT-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.46
Rot. Bonds7

About 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid (PubChem CID 69210901) has the molecular formula C14H15FN2O6 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid
PubChem CID69210901
Molecular FormulaC14H15FN2O6
Molecular Weight326.28 g/mol
Exact Mass326.09
IUPAC Name2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H15FN2O6/c1-3-8(2)23-14(20)10(13(18)19)7-16-9-4-5-11(15)12(6-9)17(21)22/h4-8,16H,3H2,1-2H3,(H,18,19)
InChIKeyCERGUYAQGIERBT-UHFFFAOYSA-N
XLogP2.46
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
(Z)-1-N-(4-fluoro-3-nitrophenyl)but-1-ene-1,2-diamine
CID 143675954
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid
CID 173430603
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
3,5-diethoxy-N-(4-fluoro-3-nitrophenyl)benzamide
CID 875669
2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
CID 68931598
4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid (CID 69210901) is 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid is CCC(C)OC(=O)C(=CNc1ccc(F)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid?
The InChIKey is CERGUYAQGIERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O6/c1-3-8(2)23-14(20)10(13(18)19)7-16-9-4-5-11(15)12(6-9)17(21)22/h4-8,16H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid has a molecular weight of 326.28 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid is sourced from PubChem (CID 69210901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).