2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid

C15H16ClNO5 — CID 173430603

IUPAC2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(Cl)ccc1=O)C(=O)O
InChIInChI=1S/C15H16ClNO5/c1-3-9(2)22-15(21)11(14(19)20)8-17-12-6-4-10(16)5-7-13(12)18/h4-9H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAIJLETYOXUBANI-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.42
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid (PubChem CID 173430603) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid
PubChem CID173430603
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(Cl)ccc1=O)C(=O)O
InChIInChI=1S/C15H16ClNO5/c1-3-9(2)22-15(21)11(14(19)20)8-17-12-6-4-10(16)5-7-13(12)18/h4-9H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAIJLETYOXUBANI-UHFFFAOYSA-N
XLogP2.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
CID 68931598
2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
CID 66815516
2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
CID 173184949
2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid
CID 67909888
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
3-[(2S)-butan-2-yl]oxy-N'-(4-chlorobenzoyl)benzohydrazide
CID 40614005
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid (CID 173430603) is 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid is CCC(C)OC(=O)C(=CNc1ccc(Cl)ccc1=O)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid?
The InChIKey is AIJLETYOXUBANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5/c1-3-9(2)22-15(21)11(14(19)20)8-17-12-6-4-10(16)5-7-13(12)18/h4-9H,3H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid has a molecular weight of 325.75 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 173430603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).